REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2a9d_1_A DATA FIRST_RESID 95 DATA SEQUENCE DPFAGDPPRH PGLRVNSQKP FNAEPPAELL AERFLTPNEL FFTRNHLPVP DATA SEQUENCE AVEPSSYRLR VDGPXXXTLS LSLAELRSRF PKHEVTATLQ CAGNRRSEMS DATA SEQUENCE RVRPVKGLPW DIGAISTARW GGARLRDVLL HAGFPEELQG EWHVCFEGLD DATA SEQUENCE ADPGGAPYGA SIPYGRALSP AADVLLAYEM NGTELPRDHG FPVRVVVPGV DATA SEQUENCE VGARSVKWLR RVAVSPDESP SHWQQNDYKG FSPCVDWDTV DYRTAPAIQE DATA SEQUENCE LPVQSAVTQP RPGAAVPPGE LTVKGYAWSG GGREVVRVDV SLDGGRTWKV DATA SEQUENCE ARLMGDKAPP GRAWAWALWE LTVPVEAGTE LEIVCKAVDS SYNVQPDSVA DATA SEQUENCE PIWNLRGVLS TAWHRVRVSV QD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 95 D HA 0.000 nan 4.640 nan 0.000 0.175 95 D C 0.000 176.316 176.300 0.027 0.000 2.045 95 D CA 0.000 54.052 54.000 0.087 0.000 0.868 95 D CB 0.000 40.860 40.800 0.101 0.000 0.688 96 P HA 0.101 nan 4.420 nan 0.000 0.228 96 P C 0.714 177.743 177.300 -0.452 0.000 1.151 96 P CA 0.609 63.528 63.100 -0.302 0.000 0.770 96 P CB -0.020 31.398 31.700 -0.470 0.000 0.786 97 F N -1.477 118.464 119.950 -0.016 0.000 2.641 97 F HA 0.372 5.095 4.527 0.327 0.000 0.302 97 F C 2.081 177.865 175.800 -0.027 0.000 1.098 97 F CA -0.183 57.805 58.000 -0.020 0.000 1.318 97 F CB -0.753 38.249 39.000 0.003 0.000 1.035 97 F HN -0.135 nan 8.300 nan 0.000 0.551 98 A N 0.523 123.394 122.820 0.084 0.000 1.978 98 A HA -0.091 4.456 4.320 0.378 0.000 0.220 98 A C 2.488 180.080 177.584 0.013 0.000 1.170 98 A CA 1.849 53.913 52.037 0.044 0.000 0.636 98 A CB -1.212 17.797 19.000 0.016 0.000 0.810 98 A HN 0.417 nan 8.150 nan 0.000 0.448 99 G N -0.820 107.972 108.800 -0.013 0.000 2.985 99 G HA2 0.175 4.362 3.960 0.378 0.000 0.209 99 G HA3 0.175 4.362 3.960 0.378 0.000 0.209 99 G C -0.166 174.714 174.900 -0.032 0.000 1.165 99 G CA 0.149 45.230 45.100 -0.032 0.000 0.776 99 G HN 0.388 nan 8.290 nan 0.000 0.541 100 D N 1.588 121.986 120.400 -0.004 0.000 2.478 100 D HA 0.196 5.063 4.640 0.378 0.000 0.234 100 D C -1.584 174.680 176.300 -0.061 0.000 1.154 100 D CA -0.728 53.264 54.000 -0.014 0.000 0.874 100 D CB 1.105 41.933 40.800 0.046 0.000 1.198 100 D HN 0.138 nan 8.370 nan 0.000 0.455 101 P HA 0.230 nan 4.420 nan 0.000 0.274 101 P C -2.637 174.567 177.300 -0.160 0.000 1.246 101 P CA -1.262 61.777 63.100 -0.103 0.000 0.795 101 P CB -0.199 31.451 31.700 -0.082 0.000 1.006 102 P HA 0.274 nan 4.420 nan 0.000 0.271 102 P C -0.570 176.637 177.300 -0.154 0.000 1.216 102 P CA 0.063 63.083 63.100 -0.134 0.000 0.771 102 P CB 0.578 32.230 31.700 -0.081 0.000 0.864 103 R N 0.809 121.194 120.500 -0.191 0.000 2.740 103 R HA 0.405 4.972 4.340 0.378 0.000 0.282 103 R C -0.055 176.257 176.300 0.019 0.000 0.969 103 R CA -0.917 55.114 56.100 -0.115 0.000 0.918 103 R CB 0.341 30.453 30.300 -0.314 0.000 1.175 103 R HN 0.508 nan 8.270 nan 0.000 0.464 104 H N 3.484 122.577 119.070 0.039 0.000 3.038 104 H HA -0.005 4.777 4.556 0.377 0.000 0.338 104 H C -1.215 174.162 175.328 0.082 0.000 1.041 104 H CA -0.505 55.579 56.048 0.060 0.000 1.394 104 H CB 0.996 30.805 29.762 0.079 0.000 1.357 104 H HN 0.401 nan 8.280 nan 0.000 0.600 105 P HA -0.045 nan 4.420 nan 0.000 0.222 105 P C 1.287 178.627 177.300 0.067 0.000 1.153 105 P CA 1.357 64.412 63.100 -0.074 0.000 0.798 105 P CB 0.082 31.690 31.700 -0.153 0.000 0.796 106 G N 0.244 109.163 108.800 0.199 0.000 2.625 106 G HA2 -0.050 4.137 3.960 0.378 0.000 0.214 106 G HA3 -0.050 4.137 3.960 0.378 0.000 0.214 106 G C 0.752 175.784 174.900 0.220 0.000 1.132 106 G CA 0.025 45.282 45.100 0.262 0.000 0.782 106 G HN 0.171 nan 8.290 nan 0.000 0.538 107 L N 0.988 122.356 121.223 0.243 0.000 2.417 107 L HA 0.312 4.879 4.340 0.378 0.000 0.268 107 L C -0.031 176.934 176.870 0.158 0.000 1.158 107 L CA -0.346 54.625 54.840 0.218 0.000 0.819 107 L CB 0.899 43.134 42.059 0.294 0.000 1.112 107 L HN 0.119 nan 8.230 nan 0.000 0.458 108 R N 2.679 123.258 120.500 0.130 0.000 2.308 108 R HA 0.256 4.823 4.340 0.378 0.000 0.325 108 R C -0.568 175.746 176.300 0.024 0.000 1.161 108 R CA -0.579 55.569 56.100 0.080 0.000 1.022 108 R CB -0.209 30.143 30.300 0.086 0.000 1.091 108 R HN 0.219 nan 8.270 nan 0.000 0.497 109 V N 4.222 124.127 119.914 -0.015 0.000 2.470 109 V HA 0.043 4.390 4.120 0.378 0.000 0.276 109 V C 1.114 177.093 176.094 -0.192 0.000 1.040 109 V CA -0.174 62.039 62.300 -0.145 0.000 1.008 109 V CB 0.675 32.456 31.823 -0.069 0.000 0.990 109 V HN 0.591 nan 8.190 nan 0.000 0.477 110 N N 2.248 120.753 118.700 -0.325 0.000 2.405 110 N HA 0.061 5.028 4.740 0.378 0.000 0.175 110 N C 0.473 175.783 175.510 -0.334 0.000 1.051 110 N CA 0.388 53.218 53.050 -0.367 0.000 0.899 110 N CB 0.856 38.959 38.487 -0.640 0.000 1.000 110 N HN 0.629 nan 8.380 nan 0.000 0.451 111 S N -0.656 114.832 115.700 -0.354 0.000 2.542 111 S HA 0.260 4.957 4.470 0.378 0.000 0.276 111 S C -0.110 174.334 174.600 -0.259 0.000 1.148 111 S CA -0.508 57.527 58.200 -0.274 0.000 0.886 111 S CB 1.438 64.478 63.200 -0.267 0.000 1.109 111 S HN -0.144 nan 8.310 nan 0.000 0.458 112 Q N 2.061 121.773 119.800 -0.147 0.000 2.200 112 Q HA 0.290 4.857 4.340 0.378 0.000 0.197 112 Q C -0.337 175.590 176.000 -0.122 0.000 0.953 112 Q CA 1.022 56.814 55.803 -0.018 0.000 0.851 112 Q CB 0.146 28.879 28.738 -0.008 0.000 0.938 112 Q HN 0.613 nan 8.270 nan 0.000 0.488 113 K N 1.712 121.889 120.400 -0.372 0.000 2.621 113 K HA 0.336 4.883 4.320 0.378 0.000 0.233 113 K C -2.471 173.628 176.600 -0.835 0.000 0.972 113 K CA -1.416 54.269 56.287 -1.004 0.000 0.988 113 K CB 2.044 33.899 32.500 -1.074 0.000 1.187 113 K HN 0.031 nan 8.250 nan 0.000 0.471 114 P HA 0.062 nan 4.420 nan 0.000 0.274 114 P C -0.690 176.546 177.300 -0.107 0.000 1.246 114 P CA -0.476 62.461 63.100 -0.271 0.000 0.795 114 P CB 0.575 32.365 31.700 0.150 0.000 1.006 115 F N 2.318 122.218 119.950 -0.083 0.000 2.445 115 F HA 0.266 5.018 4.527 0.375 0.000 0.359 115 F C 0.102 175.905 175.800 0.005 0.000 1.101 115 F CA 0.136 58.109 58.000 -0.044 0.000 1.177 115 F CB 0.122 39.124 39.000 0.003 0.000 1.110 115 F HN 0.168 nan 8.300 nan 0.000 0.522 116 N N 5.091 123.383 118.700 -0.680 0.000 2.371 116 N HA 0.695 5.662 4.740 0.378 0.000 0.291 116 N C -1.606 173.532 175.510 -0.619 0.000 1.053 116 N CA -0.572 52.215 53.050 -0.438 0.000 0.870 116 N CB 1.976 40.275 38.487 -0.314 0.000 1.503 116 N HN 0.668 nan 8.380 nan 0.000 0.485 117 A N 1.426 124.123 122.820 -0.205 0.000 2.604 117 A HA 0.602 5.149 4.320 0.378 0.000 0.295 117 A C -1.316 176.513 177.584 0.407 0.000 1.067 117 A CA -0.774 51.234 52.037 -0.048 0.000 0.683 117 A CB 1.820 20.695 19.000 -0.207 0.000 1.281 117 A HN 0.667 nan 8.150 nan 0.000 0.407 118 E N 1.477 121.897 120.200 0.367 0.000 2.288 118 E HA 0.707 5.284 4.350 0.378 0.000 0.268 118 E C -2.962 173.768 176.600 0.216 0.000 0.885 118 E CA -2.229 54.381 56.400 0.350 0.000 0.767 118 E CB 2.790 32.704 29.700 0.358 0.000 1.220 118 E HN 0.354 nan 8.360 nan 0.000 0.427 119 P HA 0.160 nan 4.420 nan 0.000 0.272 119 P C -2.394 174.970 177.300 0.107 0.000 1.223 119 P CA -1.336 61.840 63.100 0.126 0.000 0.784 119 P CB 0.022 31.772 31.700 0.085 0.000 0.923 120 P HA -0.004 nan 4.420 nan 0.000 0.269 120 P C 0.769 178.113 177.300 0.074 0.000 1.215 120 P CA 0.095 63.247 63.100 0.086 0.000 0.780 120 P CB 0.313 32.060 31.700 0.079 0.000 0.898 121 A N 3.222 126.086 122.820 0.075 0.000 1.948 121 A HA -0.216 4.331 4.320 0.378 0.000 0.220 121 A C 1.743 179.353 177.584 0.044 0.000 1.177 121 A CA 1.628 53.707 52.037 0.071 0.000 0.636 121 A CB -1.033 18.015 19.000 0.081 0.000 0.815 121 A HN 0.667 nan 8.150 nan 0.000 0.449 122 E N 0.093 120.316 120.200 0.038 0.000 2.418 122 E HA -0.029 4.548 4.350 0.378 0.000 0.197 122 E C 1.500 178.108 176.600 0.014 0.000 1.026 122 E CA 0.664 57.075 56.400 0.019 0.000 0.862 122 E CB -0.346 29.367 29.700 0.021 0.000 0.799 122 E HN 0.681 nan 8.360 nan 0.000 0.518 123 L N 0.084 121.323 121.223 0.026 0.000 2.575 123 L HA 0.186 4.753 4.340 0.378 0.000 0.228 123 L C 2.404 179.289 176.870 0.025 0.000 1.075 123 L CA -0.112 54.741 54.840 0.022 0.000 0.867 123 L CB -0.040 42.037 42.059 0.029 0.000 1.097 123 L HN 0.056 nan 8.230 nan 0.000 0.485 124 L N 0.854 122.099 121.223 0.037 0.000 2.013 124 L HA -0.196 4.371 4.340 0.378 0.000 0.212 124 L C 1.831 178.743 176.870 0.070 0.000 1.073 124 L CA 1.989 56.866 54.840 0.062 0.000 0.753 124 L CB -0.084 42.022 42.059 0.077 0.000 0.890 124 L HN 0.304 nan 8.230 nan 0.000 0.432 125 A N -1.628 121.171 122.820 -0.036 0.000 2.610 125 A HA 0.122 4.669 4.320 0.378 0.000 0.286 125 A C 1.319 178.838 177.584 -0.109 0.000 1.306 125 A CA -0.348 51.585 52.037 -0.173 0.000 0.942 125 A CB -0.074 18.730 19.000 -0.327 0.000 1.112 125 A HN 0.327 nan 8.150 nan 0.000 0.527 126 E N 0.551 120.731 120.200 -0.033 0.000 2.208 126 E HA 0.003 4.580 4.350 0.378 0.000 0.193 126 E C 0.341 176.946 176.600 0.008 0.000 0.988 126 E CA 0.753 57.141 56.400 -0.021 0.000 0.828 126 E CB 0.167 29.862 29.700 -0.007 0.000 0.763 126 E HN 0.364 nan 8.360 nan 0.000 0.478 127 R N -0.602 119.926 120.500 0.048 0.000 2.744 127 R HA 0.189 4.756 4.340 0.378 0.000 0.279 127 R C 0.701 177.123 176.300 0.204 0.000 0.977 127 R CA -0.635 55.527 56.100 0.104 0.000 0.906 127 R CB 0.473 30.824 30.300 0.084 0.000 1.197 127 R HN -0.014 nan 8.270 nan 0.000 0.463 128 F N 1.571 121.587 119.950 0.110 0.000 2.095 128 F HA 0.004 4.759 4.527 0.381 0.000 0.298 128 F C 0.327 176.340 175.800 0.355 0.000 1.104 128 F CA 1.412 59.561 58.000 0.247 0.000 1.232 128 F CB 0.216 39.315 39.000 0.166 0.000 0.987 128 F HN 0.264 nan 8.300 nan 0.000 0.475 129 L N 1.769 123.032 121.223 0.067 0.000 2.276 129 L HA 0.247 4.814 4.340 0.378 0.000 0.286 129 L C 0.114 176.960 176.870 -0.040 0.000 1.061 129 L CA -0.647 54.123 54.840 -0.116 0.000 0.807 129 L CB 1.097 43.116 42.059 -0.067 0.000 1.177 129 L HN -0.120 nan 8.230 nan 0.000 0.429 130 T N 4.356 118.854 114.554 -0.093 0.000 2.779 130 T HA 0.181 4.758 4.350 0.378 0.000 0.296 130 T C -2.265 172.417 174.700 -0.030 0.000 0.938 130 T CA -1.034 61.038 62.100 -0.046 0.000 1.119 130 T CB 0.499 69.263 68.868 -0.174 0.000 0.891 130 T HN 0.310 nan 8.240 nan 0.000 0.526 131 P HA 0.092 nan 4.420 nan 0.000 0.266 131 P C 0.783 178.058 177.300 -0.041 0.000 1.195 131 P CA -0.235 62.835 63.100 -0.050 0.000 0.768 131 P CB 0.479 32.148 31.700 -0.053 0.000 0.838 132 N N 1.981 120.625 118.700 -0.092 0.000 2.132 132 N HA -0.205 4.762 4.740 0.378 0.000 0.191 132 N C 1.150 176.663 175.510 0.006 0.000 1.015 132 N CA 1.584 54.564 53.050 -0.116 0.000 0.864 132 N CB -0.396 38.010 38.487 -0.134 0.000 1.006 132 N HN 0.561 nan 8.380 nan 0.000 0.430 133 E N -0.230 119.973 120.200 0.004 0.000 2.208 133 E HA 0.040 4.618 4.350 0.378 0.000 0.193 133 E C 1.533 178.172 176.600 0.066 0.000 0.988 133 E CA 0.517 56.939 56.400 0.037 0.000 0.828 133 E CB 0.019 29.688 29.700 -0.051 0.000 0.763 133 E HN 0.375 nan 8.360 nan 0.000 0.478 134 L N -0.559 120.686 121.223 0.036 0.000 2.590 134 L HA 0.214 4.781 4.340 0.378 0.000 0.227 134 L C 0.369 177.322 176.870 0.138 0.000 1.099 134 L CA -0.570 54.309 54.840 0.065 0.000 0.872 134 L CB 0.152 42.206 42.059 -0.008 0.000 1.088 134 L HN 0.083 nan 8.230 nan 0.000 0.479 135 F N 2.605 122.539 119.950 -0.026 0.000 2.623 135 F HA -0.014 4.737 4.527 0.374 0.000 0.383 135 F C 0.746 176.599 175.800 0.089 0.000 1.077 135 F CA -1.175 56.777 58.000 -0.081 0.000 1.268 135 F CB 0.209 38.975 39.000 -0.391 0.000 1.053 135 F HN -0.037 nan 8.300 nan 0.000 0.571 136 F N 3.692 123.615 119.950 -0.044 0.000 2.589 136 F HA 0.387 5.136 4.527 0.370 0.000 0.352 136 F C -0.171 175.854 175.800 0.374 0.000 1.168 136 F CA -0.667 57.391 58.000 0.096 0.000 1.353 136 F CB -0.219 38.676 39.000 -0.174 0.000 1.116 136 F HN 0.359 nan 8.300 nan 0.000 0.608 137 T N 4.979 119.666 114.554 0.222 0.000 2.841 137 T HA 0.386 4.963 4.350 0.378 0.000 0.285 137 T C -0.800 174.026 174.700 0.209 0.000 0.991 137 T CA -0.741 61.424 62.100 0.107 0.000 0.966 137 T CB 1.005 70.029 68.868 0.260 0.000 0.962 137 T HN 0.626 nan 8.240 nan 0.000 0.438 138 R N 3.605 124.151 120.500 0.077 0.000 2.422 138 R HA 0.361 4.928 4.340 0.378 0.000 0.307 138 R C -1.430 174.903 176.300 0.056 0.000 1.004 138 R CA -0.589 55.625 56.100 0.189 0.000 0.882 138 R CB 0.597 31.081 30.300 0.307 0.000 1.164 138 R HN 0.554 nan 8.270 nan 0.000 0.489 139 N N 2.431 121.178 118.700 0.079 0.000 2.407 139 N HA 0.210 5.177 4.740 0.378 0.000 0.277 139 N C 0.135 175.670 175.510 0.041 0.000 0.995 139 N CA -0.494 52.637 53.050 0.135 0.000 0.903 139 N CB 1.504 40.147 38.487 0.259 0.000 1.218 139 N HN 0.506 nan 8.380 nan 0.000 0.487 140 H N 0.486 119.570 119.070 0.023 0.000 2.512 140 H HA 0.323 5.048 4.556 0.281 0.000 0.279 140 H C 0.116 175.539 175.328 0.157 0.000 0.999 140 H CA 0.857 56.942 56.048 0.062 0.000 1.283 140 H CB 0.569 30.262 29.762 -0.116 0.000 1.421 140 H HN 0.338 nan 8.280 nan 0.000 0.554 141 L N -0.804 120.571 121.223 0.253 0.000 2.322 141 L HA 0.432 4.999 4.340 0.378 0.000 0.252 141 L C -2.413 174.552 176.870 0.158 0.000 1.055 141 L CA -2.629 52.338 54.840 0.211 0.000 0.849 141 L CB 2.062 44.186 42.059 0.108 0.000 1.446 141 L HN -0.196 nan 8.230 nan 0.000 0.416 142 P HA 0.041 nan 4.420 nan 0.000 0.267 142 P C -0.796 176.335 177.300 -0.281 0.000 1.200 142 P CA -0.212 62.755 63.100 -0.222 0.000 0.772 142 P CB 0.428 31.755 31.700 -0.623 0.000 0.855 143 V N 5.527 125.289 119.914 -0.252 0.000 2.508 143 V HA 0.125 4.472 4.120 0.378 0.000 0.281 143 V C -1.825 173.945 176.094 -0.540 0.000 1.041 143 V CA -1.206 60.776 62.300 -0.530 0.000 1.016 143 V CB 0.096 31.797 31.823 -0.204 0.000 0.984 143 V HN 0.574 nan 8.190 nan 0.000 0.478 144 P HA 0.236 nan 4.420 nan 0.000 0.268 144 P C -0.618 176.541 177.300 -0.234 0.000 1.205 144 P CA -0.004 62.815 63.100 -0.469 0.000 0.771 144 P CB 0.584 31.978 31.700 -0.511 0.000 0.858 145 A N 3.407 126.163 122.820 -0.106 0.000 2.260 145 A HA 0.477 5.024 4.320 0.378 0.000 0.312 145 A C -0.461 177.156 177.584 0.054 0.000 1.321 145 A CA -0.412 51.618 52.037 -0.011 0.000 0.928 145 A CB 0.034 19.019 19.000 -0.025 0.000 1.158 145 A HN 0.355 nan 8.150 nan 0.000 0.542 146 V N 3.197 123.205 119.914 0.156 0.000 2.384 146 V HA 0.291 4.638 4.120 0.378 0.000 0.287 146 V C 0.167 176.403 176.094 0.237 0.000 1.020 146 V CA -0.764 61.651 62.300 0.192 0.000 0.850 146 V CB 1.582 33.522 31.823 0.195 0.000 0.987 146 V HN 0.898 nan 8.190 nan 0.000 0.436 147 E N 7.924 128.225 120.200 0.170 0.000 2.180 147 E HA 0.225 4.802 4.350 0.378 0.000 0.283 147 E C -1.650 175.055 176.600 0.175 0.000 1.061 147 E CA -1.937 54.558 56.400 0.158 0.000 0.861 147 E CB 1.957 31.718 29.700 0.102 0.000 1.056 147 E HN 0.383 nan 8.360 nan 0.000 0.407 148 P HA -0.151 nan 4.420 nan 0.000 0.218 148 P C 1.240 178.610 177.300 0.117 0.000 1.149 148 P CA 1.032 64.211 63.100 0.131 0.000 0.817 148 P CB 0.226 32.055 31.700 0.216 0.000 0.785 149 S N 0.485 116.250 115.700 0.108 0.000 2.383 149 S HA -0.100 4.597 4.470 0.378 0.000 0.227 149 S C 2.116 176.770 174.600 0.090 0.000 1.026 149 S CA 1.541 59.791 58.200 0.084 0.000 0.981 149 S CB -1.455 61.782 63.200 0.062 0.000 0.818 149 S HN 0.315 nan 8.310 nan 0.000 0.472 150 S N -0.358 115.401 115.700 0.099 0.000 2.528 150 S HA 0.159 4.856 4.470 0.378 0.000 0.219 150 S C 0.480 175.135 174.600 0.092 0.000 0.985 150 S CA -0.627 57.620 58.200 0.078 0.000 0.914 150 S CB -0.967 62.270 63.200 0.061 0.000 0.776 150 S HN 0.609 nan 8.310 nan 0.000 0.526 151 Y N 3.801 124.107 120.300 0.009 0.000 2.717 151 Y HA 0.309 5.084 4.550 0.376 0.000 0.330 151 Y C 0.187 176.089 175.900 0.003 0.000 1.217 151 Y CA -0.018 58.082 58.100 -0.000 0.000 1.506 151 Y CB 0.380 38.820 38.460 -0.033 0.000 1.268 151 Y HN 0.063 nan 8.280 nan 0.000 0.561 152 R N 6.458 126.507 120.500 -0.752 0.000 2.628 152 R HA 0.356 4.923 4.340 0.378 0.000 0.288 152 R C -1.872 173.943 176.300 -0.808 0.000 0.980 152 R CA -1.278 54.462 56.100 -0.600 0.000 0.891 152 R CB 1.731 31.885 30.300 -0.244 0.000 1.188 152 R HN 0.756 nan 8.270 nan 0.000 0.450 153 L N 3.031 123.963 121.223 -0.485 0.000 2.260 153 L HA 0.419 4.986 4.340 0.378 0.000 0.289 153 L C 0.201 177.027 176.870 -0.073 0.000 1.057 153 L CA -0.124 54.588 54.840 -0.213 0.000 0.811 153 L CB 0.655 42.727 42.059 0.022 0.000 1.184 153 L HN 0.481 nan 8.230 nan 0.000 0.429 154 R N 4.346 124.821 120.500 -0.042 0.000 2.265 154 R HA 0.593 5.160 4.340 0.378 0.000 0.314 154 R C -1.579 174.760 176.300 0.064 0.000 1.053 154 R CA -0.460 55.648 56.100 0.013 0.000 0.931 154 R CB 0.809 31.116 30.300 0.012 0.000 1.024 154 R HN 0.568 nan 8.270 nan 0.000 0.457 155 V N 4.866 124.833 119.914 0.089 0.000 2.376 155 V HA 0.176 4.523 4.120 0.378 0.000 0.287 155 V C -0.886 175.295 176.094 0.145 0.000 1.015 155 V CA -0.918 61.463 62.300 0.135 0.000 0.834 155 V CB 1.613 33.533 31.823 0.161 0.000 1.001 155 V HN 0.785 nan 8.190 nan 0.000 0.428 156 D N 4.575 125.076 120.400 0.168 0.000 2.365 156 D HA 0.404 5.271 4.640 0.378 0.000 0.237 156 D C 0.608 177.072 176.300 0.274 0.000 1.190 156 D CA 0.344 54.441 54.000 0.161 0.000 0.867 156 D CB 1.935 42.816 40.800 0.135 0.000 1.050 156 D HN 0.657 nan 8.370 nan 0.000 0.491 157 G N 2.440 111.300 108.800 0.101 0.000 2.543 157 G HA2 0.483 4.670 3.960 0.378 0.000 0.290 157 G HA3 0.483 4.670 3.960 0.378 0.000 0.290 157 G C -2.070 172.671 174.900 -0.265 0.000 1.310 157 G CA -0.757 44.201 45.100 -0.237 0.000 1.025 157 G HN 0.226 nan 8.290 nan 0.000 0.502 163 L N 1.929 123.180 121.223 0.046 0.000 2.379 163 L HA 0.794 5.361 4.340 0.378 0.000 0.269 163 L C 0.566 177.473 176.870 0.061 0.000 1.084 163 L CA -0.678 54.205 54.840 0.072 0.000 0.802 163 L CB 1.495 43.635 42.059 0.135 0.000 1.175 163 L HN 0.622 nan 8.230 nan 0.000 0.448 164 S N 3.268 119.001 115.700 0.056 0.000 2.524 164 S HA 0.507 5.204 4.470 0.378 0.000 0.227 164 S C -0.784 173.837 174.600 0.036 0.000 1.304 164 S CA -0.620 57.593 58.200 0.021 0.000 1.185 164 S CB 0.101 63.302 63.200 0.001 0.000 1.104 164 S HN 0.433 nan 8.310 nan 0.000 0.475 165 L N 4.292 125.545 121.223 0.050 0.000 2.276 165 L HA 0.497 5.064 4.340 0.378 0.000 0.286 165 L C 0.924 177.829 176.870 0.058 0.000 1.061 165 L CA -0.591 54.304 54.840 0.092 0.000 0.807 165 L CB 1.619 43.783 42.059 0.175 0.000 1.177 165 L HN 0.699 nan 8.230 nan 0.000 0.429 166 S N 2.229 117.972 115.700 0.072 0.000 2.645 166 S HA 0.172 4.869 4.470 0.378 0.000 0.266 166 S C 0.833 175.522 174.600 0.149 0.000 1.258 166 S CA -0.725 57.533 58.200 0.096 0.000 0.990 166 S CB 1.260 64.498 63.200 0.062 0.000 0.967 166 S HN 0.560 nan 8.310 nan 0.000 0.556 167 L N 1.420 122.752 121.223 0.183 0.000 2.083 167 L HA 0.066 4.633 4.340 0.378 0.000 0.209 167 L C 2.596 179.442 176.870 -0.040 0.000 1.083 167 L CA 2.323 57.197 54.840 0.056 0.000 0.752 167 L CB -1.640 40.393 42.059 -0.043 0.000 0.899 167 L HN 0.943 nan 8.230 nan 0.000 0.433 168 A N -0.894 121.916 122.820 -0.016 0.000 1.902 168 A HA -0.217 4.330 4.320 0.378 0.000 0.217 168 A C 2.169 179.729 177.584 -0.041 0.000 1.181 168 A CA 1.783 53.793 52.037 -0.045 0.000 0.623 168 A CB -0.561 18.426 19.000 -0.022 0.000 0.818 168 A HN 0.599 nan 8.150 nan 0.000 0.443 169 E N -0.787 119.413 120.200 -0.001 0.000 2.072 169 E HA -0.163 4.414 4.350 0.378 0.000 0.191 169 E C 1.936 178.566 176.600 0.050 0.000 0.985 169 E CA 1.072 57.469 56.400 -0.004 0.000 0.801 169 E CB -0.259 29.459 29.700 0.030 0.000 0.750 169 E HN 0.467 nan 8.360 nan 0.000 0.452 170 L N 1.450 122.758 121.223 0.142 0.000 2.042 170 L HA -0.207 4.360 4.340 0.378 0.000 0.210 170 L C 2.150 179.150 176.870 0.217 0.000 1.076 170 L CA 1.781 56.797 54.840 0.294 0.000 0.749 170 L CB -0.151 42.037 42.059 0.216 0.000 0.893 170 L HN -0.052 nan 8.230 nan 0.000 0.432 171 R N -1.134 119.312 120.500 -0.090 0.000 2.090 171 R HA -0.073 4.494 4.340 0.378 0.000 0.228 171 R C 2.312 178.592 176.300 -0.035 0.000 1.110 171 R CA 1.440 57.411 56.100 -0.214 0.000 0.973 171 R CB -0.324 29.733 30.300 -0.406 0.000 0.869 171 R HN 0.632 nan 8.270 nan 0.000 0.440 172 S N -0.012 115.655 115.700 -0.057 0.000 2.441 172 S HA -0.015 4.682 4.470 0.378 0.000 0.224 172 S C 1.991 176.510 174.600 -0.135 0.000 1.043 172 S CA 0.035 58.191 58.200 -0.072 0.000 0.948 172 S CB 0.056 63.209 63.200 -0.079 0.000 0.810 172 S HN 0.192 nan 8.310 nan 0.000 0.504 173 R N 0.157 120.496 120.500 -0.269 0.000 2.115 173 R HA 0.172 4.739 4.340 0.378 0.000 0.226 173 R C -0.711 175.186 176.300 -0.672 0.000 1.100 173 R CA 0.694 56.441 56.100 -0.588 0.000 0.980 173 R CB -0.025 29.661 30.300 -1.023 0.000 0.875 173 R HN 0.412 nan 8.270 nan 0.000 0.445 174 F N 1.372 121.319 119.950 -0.004 0.000 2.436 174 F HA 0.435 5.189 4.527 0.380 0.000 0.340 174 F C -1.957 173.897 175.800 0.090 0.000 1.113 174 F CA -3.348 54.676 58.000 0.040 0.000 1.022 174 F CB 1.058 40.095 39.000 0.061 0.000 1.128 174 F HN -0.112 nan 8.300 nan 0.000 0.466 175 P HA -0.007 nan 4.420 nan 0.000 0.264 175 P C -0.590 176.846 177.300 0.227 0.000 1.193 175 P CA -0.281 62.925 63.100 0.177 0.000 0.763 175 P CB 0.518 32.315 31.700 0.161 0.000 0.810 176 K N 3.713 124.190 120.400 0.128 0.000 2.339 176 K HA 0.115 4.662 4.320 0.378 0.000 0.286 176 K C -0.265 176.311 176.600 -0.040 0.000 1.050 176 K CA -0.159 56.203 56.287 0.125 0.000 0.956 176 K CB 0.181 32.764 32.500 0.138 0.000 0.990 176 K HN 0.564 nan 8.250 nan 0.000 0.475 177 H N 2.885 121.962 119.070 0.011 0.000 2.569 177 H HA 0.261 5.044 4.556 0.378 0.000 0.357 177 H C -0.692 174.626 175.328 -0.017 0.000 1.153 177 H CA -0.742 55.309 56.048 0.006 0.000 1.193 177 H CB 1.811 31.576 29.762 0.005 0.000 1.602 177 H HN 0.625 nan 8.280 nan 0.000 0.523 178 E N 1.669 121.933 120.200 0.108 0.000 2.199 178 E HA 0.473 5.051 4.350 0.378 0.000 0.269 178 E C -1.060 175.615 176.600 0.125 0.000 0.899 178 E CA -0.878 55.570 56.400 0.080 0.000 0.772 178 E CB 2.925 32.652 29.700 0.045 0.000 1.155 178 E HN 0.139 nan 8.360 nan 0.000 0.408 179 V N 2.077 122.074 119.914 0.137 0.000 2.623 179 V HA 0.238 4.585 4.120 0.378 0.000 0.304 179 V C -0.423 175.812 176.094 0.235 0.000 1.054 179 V CA -0.838 61.574 62.300 0.187 0.000 0.882 179 V CB 2.203 34.090 31.823 0.107 0.000 1.002 179 V HN 0.690 nan 8.190 nan 0.000 0.424 180 T N 4.596 119.302 114.554 0.252 0.000 2.727 180 T HA 0.711 5.288 4.350 0.378 0.000 0.298 180 T C 0.048 174.932 174.700 0.306 0.000 0.942 180 T CA -0.043 62.184 62.100 0.211 0.000 0.997 180 T CB 0.930 69.933 68.868 0.224 0.000 0.917 180 T HN 0.997 nan 8.240 nan 0.000 0.487 181 A N 3.165 126.166 122.820 0.301 0.000 2.449 181 A HA 0.731 5.278 4.320 0.378 0.000 0.302 181 A C 0.046 177.733 177.584 0.171 0.000 1.048 181 A CA -0.852 51.366 52.037 0.301 0.000 0.708 181 A CB 1.354 20.469 19.000 0.192 0.000 1.274 181 A HN 0.573 nan 8.150 nan 0.000 0.410 182 T N 2.686 117.243 114.554 0.005 0.000 2.771 182 T HA 0.494 5.071 4.350 0.378 0.000 0.291 182 T C -0.181 174.315 174.700 -0.340 0.000 0.954 182 T CA 0.080 61.947 62.100 -0.390 0.000 1.045 182 T CB 0.081 68.484 68.868 -0.776 0.000 0.917 182 T HN 0.414 nan 8.240 nan 0.000 0.484 183 L N 3.810 124.892 121.223 -0.236 0.000 2.272 183 L HA 0.479 5.046 4.340 0.378 0.000 0.289 183 L C 0.305 176.978 176.870 -0.328 0.000 1.032 183 L CA -0.549 54.196 54.840 -0.159 0.000 0.810 183 L CB 1.249 43.388 42.059 0.134 0.000 1.205 183 L HN 0.531 nan 8.230 nan 0.000 0.422 184 Q N 2.689 122.201 119.800 -0.480 0.000 2.333 184 Q HA 0.285 4.852 4.340 0.378 0.000 0.267 184 Q C -1.061 174.717 176.000 -0.370 0.000 1.012 184 Q CA -0.609 54.849 55.803 -0.575 0.000 0.824 184 Q CB 2.404 30.742 28.738 -0.667 0.000 1.290 184 Q HN 0.757 nan 8.270 nan 0.000 0.449 185 C N 2.931 121.919 119.300 -0.520 0.000 2.644 185 C HA 0.439 5.126 4.460 0.378 0.000 0.417 185 C C 1.898 176.753 174.990 -0.225 0.000 1.304 185 C CA 0.424 59.236 59.018 -0.342 0.000 2.035 185 C CB -0.150 27.246 27.740 -0.573 0.000 2.673 185 C HN 1.038 nan 8.230 nan 0.000 0.602 186 A N 3.893 126.669 122.820 -0.073 0.000 1.997 186 A HA -0.038 4.510 4.320 0.378 0.000 0.221 186 A C 2.018 179.663 177.584 0.102 0.000 1.172 186 A CA 2.242 54.319 52.037 0.066 0.000 0.645 186 A CB -0.940 18.198 19.000 0.230 0.000 0.813 186 A HN 1.365 nan 8.150 nan 0.000 0.454 187 G N -0.904 107.959 108.800 0.106 0.000 3.088 187 G HA2 0.090 4.277 3.960 0.378 0.000 0.212 187 G HA3 0.090 4.277 3.960 0.378 0.000 0.212 187 G C 0.470 175.395 174.900 0.042 0.000 1.173 187 G CA 0.161 45.379 45.100 0.197 0.000 0.779 187 G HN 0.506 nan 8.290 nan 0.000 0.540 188 N N 1.235 119.801 118.700 -0.224 0.000 2.357 188 N HA -0.026 4.941 4.740 0.378 0.000 0.257 188 N C 1.022 176.525 175.510 -0.012 0.000 1.250 188 N CA 0.266 53.167 53.050 -0.248 0.000 0.862 188 N CB -0.017 38.279 38.487 -0.318 0.000 1.066 188 N HN 0.336 nan 8.380 nan 0.000 0.468 189 R N 0.385 120.918 120.500 0.054 0.000 3.776 189 R HA -0.254 4.313 4.340 0.378 0.000 0.312 189 R C 1.083 177.459 176.300 0.128 0.000 1.181 189 R CA 0.941 57.092 56.100 0.086 0.000 0.836 189 R CB -1.614 28.717 30.300 0.053 0.000 1.324 189 R HN 0.693 nan 8.270 nan 0.000 0.501 190 R N 1.495 122.105 120.500 0.183 0.000 2.120 190 R HA -0.138 4.429 4.340 0.378 0.000 0.234 190 R C 2.108 178.500 176.300 0.153 0.000 1.123 190 R CA 2.010 58.215 56.100 0.174 0.000 0.975 190 R CB -0.104 30.332 30.300 0.227 0.000 0.866 190 R HN 0.456 nan 8.270 nan 0.000 0.446 191 S N 0.455 116.247 115.700 0.153 0.000 2.402 191 S HA -0.176 4.521 4.470 0.378 0.000 0.233 191 S C 1.521 176.205 174.600 0.141 0.000 1.030 191 S CA 1.304 59.584 58.200 0.134 0.000 1.003 191 S CB -0.256 63.018 63.200 0.123 0.000 0.813 191 S HN 0.424 nan 8.310 nan 0.000 0.477 192 E N 1.113 121.401 120.200 0.146 0.000 2.077 192 E HA -0.066 4.511 4.350 0.378 0.000 0.193 192 E C 2.224 178.932 176.600 0.180 0.000 0.989 192 E CA 1.182 57.676 56.400 0.156 0.000 0.800 192 E CB -0.347 29.445 29.700 0.153 0.000 0.746 192 E HN 0.564 nan 8.360 nan 0.000 0.452 193 M N 0.648 120.359 119.600 0.185 0.000 2.086 193 M HA -0.102 4.605 4.480 0.378 0.000 0.261 193 M C 2.388 178.901 176.300 0.355 0.000 1.067 193 M CA 1.088 56.543 55.300 0.258 0.000 1.116 193 M CB -0.936 31.718 32.600 0.091 0.000 1.348 193 M HN -0.061 nan 8.290 nan 0.000 0.407 194 S N 0.249 116.100 115.700 0.252 0.000 2.400 194 S HA -0.120 4.577 4.470 0.378 0.000 0.232 194 S C 1.857 176.573 174.600 0.193 0.000 1.025 194 S CA 1.087 59.428 58.200 0.236 0.000 0.993 194 S CB -0.356 62.943 63.200 0.164 0.000 0.808 194 S HN 0.440 nan 8.310 nan 0.000 0.478 195 R N 0.323 120.923 120.500 0.167 0.000 2.152 195 R HA -0.019 4.548 4.340 0.378 0.000 0.232 195 R C 1.975 178.334 176.300 0.098 0.000 1.117 195 R CA 0.994 57.166 56.100 0.120 0.000 0.981 195 R CB -0.337 30.030 30.300 0.110 0.000 0.870 195 R HN 0.298 nan 8.270 nan 0.000 0.451 196 V N -0.234 119.757 119.914 0.130 0.000 2.379 196 V HA -0.000 4.347 4.120 0.378 0.000 0.243 196 V C 1.035 177.072 176.094 -0.095 0.000 1.035 196 V CA 0.985 63.296 62.300 0.018 0.000 1.035 196 V CB -0.251 31.591 31.823 0.032 0.000 0.673 196 V HN 0.211 nan 8.190 nan 0.000 0.457 197 R N -0.729 119.769 120.500 -0.002 0.000 2.634 197 R HA 0.319 4.886 4.340 0.378 0.000 0.263 197 R C -3.146 173.341 176.300 0.312 0.000 1.060 197 R CA -1.590 54.485 56.100 -0.041 0.000 0.898 197 R CB 2.355 32.304 30.300 -0.585 0.000 1.253 197 R HN 0.036 nan 8.270 nan 0.000 0.461 198 P HA 0.014 nan 4.420 nan 0.000 0.266 198 P C -0.824 176.762 177.300 0.476 0.000 1.195 198 P CA -0.249 63.036 63.100 0.308 0.000 0.768 198 P CB 0.705 32.532 31.700 0.211 0.000 0.838 199 V N -0.124 120.010 119.914 0.366 0.000 3.126 199 V HA 0.586 4.933 4.120 0.378 0.000 0.314 199 V C -0.424 175.837 176.094 0.280 0.000 1.138 199 V CA -1.192 61.300 62.300 0.319 0.000 1.034 199 V CB 2.180 34.083 31.823 0.134 0.000 1.075 199 V HN 0.321 nan 8.190 nan 0.000 0.442 200 K N 1.008 121.615 120.400 0.346 0.000 2.253 200 K HA 0.723 5.270 4.320 0.378 0.000 0.277 200 K C -0.147 176.578 176.600 0.209 0.000 1.053 200 K CA 0.572 57.017 56.287 0.264 0.000 0.892 200 K CB 0.717 33.406 32.500 0.315 0.000 1.102 200 K HN 1.623 nan 8.250 nan 0.000 0.469 201 G N 2.742 111.622 108.800 0.134 0.000 2.352 201 G HA2 0.076 4.263 3.960 0.378 0.000 0.302 201 G HA3 0.076 4.263 3.960 0.378 0.000 0.302 201 G C -1.467 173.449 174.900 0.027 0.000 1.370 201 G CA -1.112 44.062 45.100 0.122 0.000 0.918 201 G HN 0.526 nan 8.290 nan 0.000 0.610 202 L N 1.667 122.864 121.223 -0.045 0.000 2.499 202 L HA 0.276 4.843 4.340 0.378 0.000 0.273 202 L C -1.345 175.308 176.870 -0.362 0.000 1.195 202 L CA -1.213 53.426 54.840 -0.334 0.000 0.882 202 L CB 0.891 42.553 42.059 -0.662 0.000 1.133 202 L HN 0.337 nan 8.230 nan 0.000 0.483 203 P HA -0.005 nan 4.420 nan 0.000 0.230 203 P C -0.876 176.354 177.300 -0.117 0.000 1.791 203 P CA -0.328 62.685 63.100 -0.145 0.000 1.020 203 P CB -0.367 31.273 31.700 -0.099 0.000 1.977 204 W N 1.207 122.515 121.300 0.013 0.000 2.158 204 W HA 0.089 4.973 4.660 0.372 0.000 0.339 204 W C 1.246 177.766 176.519 0.002 0.000 1.294 204 W CA -0.170 57.170 57.345 -0.008 0.000 1.231 204 W CB 0.325 29.764 29.460 -0.034 0.000 1.143 204 W HN 0.230 nan 8.180 nan 0.000 0.571 205 D N 1.248 121.812 120.400 0.274 0.000 2.350 205 D HA 0.122 4.989 4.640 0.378 0.000 0.272 205 D C 1.300 177.666 176.300 0.111 0.000 1.204 205 D CA -0.281 53.816 54.000 0.161 0.000 1.124 205 D CB 0.248 41.126 40.800 0.129 0.000 1.189 205 D HN 0.345 nan 8.370 nan 0.000 0.556 206 I N -2.200 118.407 120.570 0.061 0.000 3.735 206 I HA 0.425 4.822 4.170 0.378 0.000 0.310 206 I C 0.997 177.155 176.117 0.068 0.000 1.270 206 I CA 0.023 61.349 61.300 0.044 0.000 1.207 206 I CB 0.014 37.995 38.000 -0.030 0.000 1.013 206 I HN 0.186 nan 8.210 nan 0.000 0.452 207 G N 1.077 109.872 108.800 -0.008 0.000 3.502 207 G HA2 0.487 4.674 3.960 0.378 0.000 0.267 207 G HA3 0.487 4.674 3.960 0.378 0.000 0.267 207 G C 0.748 175.400 174.900 -0.414 0.000 1.090 207 G CA 0.243 45.273 45.100 -0.116 0.000 0.795 207 G HN 0.452 nan 8.290 nan 0.000 0.535 208 A N 0.915 123.303 122.820 -0.719 0.000 3.135 208 A HA 0.688 5.235 4.320 0.378 0.000 0.253 208 A C -0.209 176.307 177.584 -1.780 0.000 1.638 208 A CA -0.231 50.819 52.037 -1.645 0.000 1.295 208 A CB -0.549 17.258 19.000 -1.988 0.000 1.106 208 A HN 0.495 nan 8.150 nan 0.000 0.648 209 I N -0.756 118.968 120.570 -1.410 0.000 2.753 209 I HA 0.494 4.891 4.170 0.378 0.000 0.291 209 I C -1.172 174.440 176.117 -0.842 0.000 1.425 209 I CA 0.079 60.751 61.300 -1.048 0.000 1.039 209 I CB 1.975 39.465 38.000 -0.851 0.000 1.349 209 I HN 0.181 nan 8.210 nan 0.000 0.430 210 S N 2.941 118.074 115.700 -0.945 0.000 2.615 210 S HA 0.676 5.373 4.470 0.378 0.000 0.269 210 S C -1.357 172.472 174.600 -1.285 0.000 1.161 210 S CA -0.629 56.783 58.200 -1.314 0.000 0.817 210 S CB 2.362 64.444 63.200 -1.862 0.000 1.131 210 S HN 0.639 nan 8.310 nan 0.000 0.467 211 T N 1.355 115.262 114.554 -1.077 0.000 2.886 211 T HA 0.855 5.432 4.350 0.378 0.000 0.292 211 T C -0.881 173.622 174.700 -0.328 0.000 1.012 211 T CA -0.485 61.174 62.100 -0.736 0.000 0.982 211 T CB 1.659 69.727 68.868 -1.334 0.000 1.018 211 T HN 0.921 nan 8.240 nan 0.000 0.451 212 A N 2.280 124.897 122.820 -0.338 0.000 2.587 212 A HA 0.832 5.379 4.320 0.378 0.000 0.293 212 A C -0.891 176.246 177.584 -0.745 0.000 1.087 212 A CA -0.988 50.637 52.037 -0.687 0.000 0.692 212 A CB 1.501 19.694 19.000 -1.346 0.000 1.291 212 A HN 0.762 nan 8.150 nan 0.000 0.407 213 R N 0.988 121.127 120.500 -0.602 0.000 2.196 213 R HA 0.394 4.961 4.340 0.378 0.000 0.340 213 R C -1.595 174.420 176.300 -0.475 0.000 1.043 213 R CA -0.198 55.688 56.100 -0.357 0.000 0.883 213 R CB 0.329 30.532 30.300 -0.162 0.000 1.078 213 R HN 0.646 nan 8.270 nan 0.000 0.462 214 W N 2.718 123.940 121.300 -0.131 0.000 2.438 214 W HA 0.527 5.414 4.660 0.378 0.000 0.324 214 W C 0.537 176.953 176.519 -0.172 0.000 1.119 214 W CA -0.622 56.611 57.345 -0.186 0.000 1.221 214 W CB 1.799 31.124 29.460 -0.225 0.000 1.253 214 W HN 0.648 nan 8.180 nan 0.000 0.555 215 G N 0.666 109.461 108.800 -0.008 0.000 2.590 215 G HA2 0.726 4.913 3.960 0.378 0.000 0.310 215 G HA3 0.726 4.913 3.960 0.378 0.000 0.310 215 G C -0.706 173.923 174.900 -0.451 0.000 1.347 215 G CA -0.305 44.711 45.100 -0.141 0.000 0.963 215 G HN 0.843 nan 8.290 nan 0.000 0.494 216 G N -0.488 108.032 108.800 -0.466 0.000 2.348 216 G HA2 0.702 4.889 3.960 0.378 0.000 0.296 216 G HA3 0.702 4.889 3.960 0.378 0.000 0.296 216 G C -0.846 173.911 174.900 -0.239 0.000 1.258 216 G CA 0.191 44.794 45.100 -0.828 0.000 0.868 216 G HN 1.465 nan 8.290 nan 0.000 0.488 217 A N -0.145 122.623 122.820 -0.088 0.000 2.340 217 A HA 0.715 5.262 4.320 0.378 0.000 0.268 217 A C 0.568 178.088 177.584 -0.106 0.000 1.100 217 A CA -0.331 51.724 52.037 0.030 0.000 0.803 217 A CB 0.312 19.309 19.000 -0.006 0.000 1.043 217 A HN 0.596 nan 8.150 nan 0.000 0.488 218 R N 1.431 121.865 120.500 -0.110 0.000 2.401 218 R HA 0.095 4.662 4.340 0.378 0.000 0.299 218 R C 0.930 177.101 176.300 -0.215 0.000 1.064 218 R CA -0.562 55.418 56.100 -0.199 0.000 1.000 218 R CB 0.454 30.588 30.300 -0.276 0.000 0.973 218 R HN 0.736 nan 8.270 nan 0.000 0.438 219 L N 4.701 125.803 121.223 -0.201 0.000 2.043 219 L HA -0.235 4.332 4.340 0.378 0.000 0.212 219 L C 2.443 179.215 176.870 -0.164 0.000 1.075 219 L CA 1.903 56.639 54.840 -0.174 0.000 0.752 219 L CB -0.590 41.394 42.059 -0.125 0.000 0.891 219 L HN 0.636 nan 8.230 nan 0.000 0.432 220 R N -0.521 119.881 120.500 -0.162 0.000 2.112 220 R HA -0.229 4.338 4.340 0.378 0.000 0.242 220 R C 1.871 178.125 176.300 -0.076 0.000 1.137 220 R CA 2.296 58.316 56.100 -0.134 0.000 0.944 220 R CB -0.524 29.701 30.300 -0.125 0.000 0.857 220 R HN 0.455 nan 8.270 nan 0.000 0.435 221 D N -0.214 120.138 120.400 -0.079 0.000 2.144 221 D HA -0.102 4.765 4.640 0.378 0.000 0.200 221 D C 2.005 178.305 176.300 0.001 0.000 0.978 221 D CA 1.167 55.181 54.000 0.023 0.000 0.833 221 D CB -0.120 40.739 40.800 0.098 0.000 0.961 221 D HN 0.154 nan 8.370 nan 0.000 0.470 222 V N 1.077 120.811 119.914 -0.300 0.000 2.358 222 V HA -0.176 4.171 4.120 0.378 0.000 0.246 222 V C 2.617 178.744 176.094 0.055 0.000 1.047 222 V CA 1.014 63.102 62.300 -0.352 0.000 1.035 222 V CB -0.399 31.140 31.823 -0.472 0.000 0.658 222 V HN 0.182 nan 8.190 nan 0.000 0.452 223 L N -0.797 120.453 121.223 0.045 0.000 2.093 223 L HA -0.141 4.426 4.340 0.378 0.000 0.208 223 L C 2.390 179.425 176.870 0.276 0.000 1.085 223 L CA 1.367 56.320 54.840 0.188 0.000 0.755 223 L CB -0.459 41.602 42.059 0.004 0.000 0.904 223 L HN 0.298 nan 8.230 nan 0.000 0.435 224 L N -0.974 120.356 121.223 0.179 0.000 2.093 224 L HA -0.246 4.321 4.340 0.378 0.000 0.208 224 L C 2.649 179.639 176.870 0.199 0.000 1.085 224 L CA 1.121 56.066 54.840 0.175 0.000 0.755 224 L CB -0.656 41.483 42.059 0.133 0.000 0.904 224 L HN 0.330 nan 8.230 nan 0.000 0.435 225 H N 0.310 119.488 119.070 0.181 0.000 2.421 225 H HA -0.087 4.695 4.556 0.378 0.000 0.298 225 H C 2.029 177.437 175.328 0.133 0.000 1.087 225 H CA 1.279 57.448 56.048 0.202 0.000 1.330 225 H CB 0.159 30.164 29.762 0.405 0.000 1.388 225 H HN 0.264 nan 8.280 nan 0.000 0.526 226 A N -0.830 122.034 122.820 0.073 0.000 2.209 226 A HA 0.235 4.782 4.320 0.378 0.000 0.212 226 A C 2.067 179.509 177.584 -0.236 0.000 1.158 226 A CA 1.053 53.054 52.037 -0.060 0.000 0.742 226 A CB -0.742 18.340 19.000 0.136 0.000 0.790 226 A HN 0.811 nan 8.150 nan 0.000 0.472 227 G N -2.572 106.129 108.800 -0.164 0.000 2.179 227 G HA2 -0.203 3.984 3.960 0.378 0.000 0.220 227 G HA3 -0.203 3.984 3.960 0.378 0.000 0.220 227 G C 0.002 174.766 174.900 -0.226 0.000 0.990 227 G CA -0.074 44.897 45.100 -0.215 0.000 0.646 227 G HN 0.284 nan 8.290 nan 0.000 0.517 228 F N 2.690 122.643 119.950 0.005 0.000 2.450 228 F HA 0.479 5.234 4.527 0.379 0.000 0.339 228 F C -0.696 175.126 175.800 0.036 0.000 1.146 228 F CA -1.534 56.479 58.000 0.022 0.000 1.267 228 F CB 0.457 39.521 39.000 0.107 0.000 1.178 228 F HN -0.067 nan 8.300 nan 0.000 0.585 229 P HA 0.074 nan 4.420 nan 0.000 0.276 229 P C 0.194 177.613 177.300 0.199 0.000 1.244 229 P CA -0.324 62.856 63.100 0.133 0.000 0.801 229 P CB 0.917 32.639 31.700 0.037 0.000 1.006 230 E N 0.073 120.346 120.200 0.123 0.000 2.153 230 E HA -0.154 4.423 4.350 0.378 0.000 0.194 230 E C 0.246 176.942 176.600 0.159 0.000 0.988 230 E CA 0.991 57.453 56.400 0.104 0.000 0.811 230 E CB 0.358 30.094 29.700 0.059 0.000 0.746 230 E HN 0.501 nan 8.360 nan 0.000 0.466 231 E N -0.324 119.965 120.200 0.149 0.000 2.314 231 E HA 0.429 5.006 4.350 0.378 0.000 0.272 231 E C -1.631 174.972 176.600 0.005 0.000 0.884 231 E CA -0.526 55.954 56.400 0.132 0.000 0.753 231 E CB 1.441 31.183 29.700 0.070 0.000 1.213 231 E HN 0.009 nan 8.360 nan 0.000 0.432 232 L N 2.969 124.138 121.223 -0.090 0.000 2.385 232 L HA 0.357 4.924 4.340 0.378 0.000 0.273 232 L C -0.332 176.512 176.870 -0.043 0.000 0.990 232 L CA -0.886 53.763 54.840 -0.318 0.000 0.821 232 L CB 2.039 43.468 42.059 -1.051 0.000 1.279 232 L HN 0.511 nan 8.230 nan 0.000 0.412 233 Q N 2.354 122.174 119.800 0.034 0.000 2.314 233 Q HA 0.489 5.056 4.340 0.378 0.000 0.258 233 Q C 0.202 176.349 176.000 0.245 0.000 0.954 233 Q CA 0.914 56.789 55.803 0.119 0.000 0.890 233 Q CB 1.427 30.215 28.738 0.082 0.000 1.210 233 Q HN 0.864 nan 8.270 nan 0.000 0.410 234 G N 3.693 112.586 108.800 0.154 0.000 2.660 234 G HA2 -0.202 3.985 3.960 0.378 0.000 0.247 234 G HA3 -0.202 3.985 3.960 0.378 0.000 0.247 234 G C -1.226 173.717 174.900 0.071 0.000 1.328 234 G CA -0.507 44.644 45.100 0.086 0.000 0.884 234 G HN 0.663 nan 8.290 nan 0.000 0.531 235 E N 0.076 120.221 120.200 -0.092 0.000 1.993 235 E HA 0.430 5.007 4.350 0.378 0.000 0.271 235 E C -0.621 175.786 176.600 -0.321 0.000 1.008 235 E CA -0.210 56.103 56.400 -0.145 0.000 0.814 235 E CB 0.597 30.234 29.700 -0.104 0.000 1.098 235 E HN 0.390 nan 8.360 nan 0.000 0.407 236 W N 1.406 122.546 121.300 -0.266 0.000 2.576 236 W HA 0.363 5.249 4.660 0.377 0.000 0.360 236 W C 0.612 176.871 176.519 -0.433 0.000 1.109 236 W CA -0.355 56.844 57.345 -0.243 0.000 1.237 236 W CB 1.062 30.328 29.460 -0.323 0.000 1.369 236 W HN 0.387 nan 8.180 nan 0.000 0.609 237 H N -0.086 119.128 119.070 0.240 0.000 2.895 237 H HA 0.498 5.282 4.556 0.380 0.000 0.373 237 H C -1.307 174.049 175.328 0.047 0.000 1.174 237 H CA -0.865 55.243 56.048 0.101 0.000 1.144 237 H CB 1.919 31.678 29.762 -0.005 0.000 1.793 237 H HN 0.006 nan 8.280 nan 0.000 0.551 238 V N 2.361 122.272 119.914 -0.005 0.000 2.347 238 V HA 0.171 4.518 4.120 0.378 0.000 0.280 238 V C 0.225 175.965 176.094 -0.590 0.000 1.021 238 V CA -0.463 61.684 62.300 -0.256 0.000 0.847 238 V CB 0.793 32.422 31.823 -0.323 0.000 0.990 238 V HN 0.767 nan 8.190 nan 0.000 0.444 239 C N 5.610 124.631 119.300 -0.465 0.000 2.370 239 C HA 0.770 5.457 4.460 0.378 0.000 0.354 239 C C -0.292 174.417 174.990 -0.470 0.000 1.218 239 C CA -0.690 58.059 59.018 -0.449 0.000 2.154 239 C CB 0.293 27.937 27.740 -0.160 0.000 2.391 239 C HN 0.675 nan 8.230 nan 0.000 0.540 240 F N 0.974 120.936 119.950 0.019 0.000 2.551 240 F HA 0.562 5.313 4.527 0.374 0.000 0.316 240 F C 0.206 176.032 175.800 0.043 0.000 1.089 240 F CA -0.840 57.175 58.000 0.026 0.000 0.915 240 F CB 1.102 40.111 39.000 0.015 0.000 1.186 240 F HN 0.521 nan 8.300 nan 0.000 0.456 241 E N 0.460 120.818 120.200 0.262 0.000 2.272 241 E HA 0.588 5.165 4.350 0.378 0.000 0.269 241 E C -0.294 176.438 176.600 0.221 0.000 0.877 241 E CA -0.847 55.673 56.400 0.201 0.000 0.755 241 E CB 2.544 32.331 29.700 0.145 0.000 1.192 241 E HN 0.823 nan 8.360 nan 0.000 0.422 242 G N 1.333 110.288 108.800 0.257 0.000 2.502 242 G HA2 0.295 4.482 3.960 0.378 0.000 0.305 242 G HA3 0.295 4.482 3.960 0.378 0.000 0.305 242 G C 0.520 175.566 174.900 0.243 0.000 1.190 242 G CA -0.496 44.781 45.100 0.295 0.000 0.933 242 G HN 0.499 nan 8.290 nan 0.000 0.503 243 L N -0.020 121.357 121.223 0.257 0.000 2.492 243 L HA 0.107 4.674 4.340 0.378 0.000 0.223 243 L C 0.618 177.519 176.870 0.051 0.000 1.132 243 L CA 0.056 54.984 54.840 0.147 0.000 0.850 243 L CB -0.264 41.887 42.059 0.154 0.000 0.966 243 L HN 0.543 nan 8.230 nan 0.000 0.454 244 D N 0.851 121.284 120.400 0.055 0.000 2.304 244 D HA 0.406 5.273 4.640 0.378 0.000 0.250 244 D C -0.243 176.099 176.300 0.069 0.000 1.107 244 D CA -0.091 53.887 54.000 -0.037 0.000 0.885 244 D CB 1.942 42.671 40.800 -0.119 0.000 1.192 244 D HN -0.009 nan 8.370 nan 0.000 0.436 245 A N 2.152 124.995 122.820 0.037 0.000 2.498 245 A HA 0.500 5.047 4.320 0.378 0.000 0.298 245 A C -0.678 176.959 177.584 0.088 0.000 1.075 245 A CA -0.926 51.166 52.037 0.091 0.000 0.714 245 A CB 1.477 20.516 19.000 0.064 0.000 1.299 245 A HN 0.687 nan 8.150 nan 0.000 0.407 246 D N 1.629 122.116 120.400 0.145 0.000 2.377 246 D HA 0.344 5.212 4.640 0.378 0.000 0.245 246 D C -1.597 174.739 176.300 0.060 0.000 1.196 246 D CA -1.457 52.621 54.000 0.130 0.000 0.962 246 D CB 0.051 40.957 40.800 0.177 0.000 1.127 246 D HN 0.121 nan 8.370 nan 0.000 0.471 247 P HA -0.155 nan 4.420 nan 0.000 0.217 247 P C 1.499 178.806 177.300 0.012 0.000 1.158 247 P CA 2.221 65.331 63.100 0.016 0.000 0.887 247 P CB -0.302 31.407 31.700 0.016 0.000 0.792 248 G N -1.520 107.289 108.800 0.015 0.000 2.559 248 G HA2 0.093 4.280 3.960 0.378 0.000 0.216 248 G HA3 0.093 4.280 3.960 0.378 0.000 0.216 248 G C 1.166 176.077 174.900 0.018 0.000 1.126 248 G CA 0.794 45.899 45.100 0.009 0.000 0.778 248 G HN 0.556 nan 8.290 nan 0.000 0.543 249 G N -1.613 107.205 108.800 0.031 0.000 2.141 249 G HA2 0.140 4.327 3.960 0.378 0.000 0.231 249 G HA3 0.140 4.327 3.960 0.378 0.000 0.231 249 G C 0.384 175.319 174.900 0.058 0.000 0.984 249 G CA 0.209 45.331 45.100 0.037 0.000 0.660 249 G HN 1.357 nan 8.290 nan 0.000 0.525 250 A N 1.386 124.251 122.820 0.076 0.000 2.362 250 A HA 0.725 5.272 4.320 0.378 0.000 0.276 250 A C -1.196 176.495 177.584 0.179 0.000 1.153 250 A CA -0.831 51.269 52.037 0.105 0.000 0.813 250 A CB 0.704 19.753 19.000 0.083 0.000 1.081 250 A HN 0.252 nan 8.150 nan 0.000 0.507 251 P HA 0.138 nan 4.420 nan 0.000 0.278 251 P C -0.742 176.738 177.300 0.300 0.000 1.258 251 P CA -0.302 62.924 63.100 0.210 0.000 0.811 251 P CB 0.506 32.305 31.700 0.165 0.000 1.063 252 Y N 0.870 121.258 120.300 0.147 0.000 2.610 252 Y HA 0.402 5.163 4.550 0.350 0.000 0.332 252 Y C 0.600 176.588 175.900 0.146 0.000 1.201 252 Y CA 1.386 59.495 58.100 0.014 0.000 1.465 252 Y CB 0.012 38.341 38.460 -0.218 0.000 1.283 252 Y HN 0.610 nan 8.280 nan 0.000 0.563 253 G N 2.343 110.872 108.800 -0.451 0.000 2.690 253 G HA2 0.814 5.001 3.960 0.378 0.000 0.291 253 G HA3 0.814 5.001 3.960 0.378 0.000 0.291 253 G C -2.072 172.679 174.900 -0.249 0.000 1.403 253 G CA -0.397 44.606 45.100 -0.162 0.000 0.864 253 G HN 1.080 nan 8.290 nan 0.000 0.480 254 A N -0.513 122.312 122.820 0.008 0.000 2.566 254 A HA 0.961 5.508 4.320 0.378 0.000 0.290 254 A C -0.416 177.202 177.584 0.058 0.000 1.071 254 A CA 0.199 52.279 52.037 0.071 0.000 0.658 254 A CB 1.229 20.336 19.000 0.178 0.000 1.285 254 A HN 2.331 nan 8.150 nan 0.000 0.427 255 S N -0.718 114.995 115.700 0.022 0.000 2.579 255 S HA 0.861 5.558 4.470 0.378 0.000 0.272 255 S C -0.686 173.925 174.600 0.019 0.000 1.141 255 S CA -0.134 57.996 58.200 -0.118 0.000 0.843 255 S CB 1.238 64.365 63.200 -0.122 0.000 1.122 255 S HN 2.042 nan 8.310 nan 0.000 0.468 256 I N -2.523 118.036 120.570 -0.019 0.000 2.828 256 I HA 0.727 5.124 4.170 0.378 0.000 0.302 256 I C -3.251 172.911 176.117 0.075 0.000 1.101 256 I CA -3.142 58.203 61.300 0.075 0.000 1.031 256 I CB 1.975 40.036 38.000 0.102 0.000 1.231 256 I HN 0.311 nan 8.210 nan 0.000 0.427 257 P HA 0.005 nan 4.420 nan 0.000 0.267 257 P C -0.157 177.138 177.300 -0.007 0.000 1.200 257 P CA 0.217 63.291 63.100 -0.044 0.000 0.772 257 P CB 0.298 31.976 31.700 -0.037 0.000 0.855 258 Y N 2.768 122.991 120.300 -0.127 0.000 2.165 258 Y HA -0.215 4.561 4.550 0.378 0.000 0.286 258 Y C 2.361 178.221 175.900 -0.067 0.000 1.155 258 Y CA 2.548 60.595 58.100 -0.089 0.000 1.164 258 Y CB -0.862 37.571 38.460 -0.046 0.000 0.978 258 Y HN 0.493 nan 8.280 nan 0.000 0.513 259 G N -0.088 108.760 108.800 0.080 0.000 2.440 259 G HA2 -0.346 3.841 3.960 0.378 0.000 0.218 259 G HA3 -0.346 3.841 3.960 0.378 0.000 0.218 259 G C 1.794 176.667 174.900 -0.045 0.000 1.154 259 G CA 1.024 46.139 45.100 0.025 0.000 0.767 259 G HN 0.400 nan 8.290 nan 0.000 0.552 260 R N 0.485 120.961 120.500 -0.040 0.000 2.075 260 R HA 0.058 4.625 4.340 0.378 0.000 0.232 260 R C 2.896 179.136 176.300 -0.099 0.000 1.126 260 R CA 1.377 57.450 56.100 -0.044 0.000 0.963 260 R CB -0.379 29.910 30.300 -0.018 0.000 0.858 260 R HN 0.290 nan 8.270 nan 0.000 0.435 261 A N 0.874 123.604 122.820 -0.151 0.000 1.933 261 A HA -0.116 4.431 4.320 0.378 0.000 0.218 261 A C 1.990 179.422 177.584 -0.254 0.000 1.175 261 A CA 1.004 52.921 52.037 -0.200 0.000 0.628 261 A CB -0.293 18.545 19.000 -0.270 0.000 0.814 261 A HN 0.286 nan 8.150 nan 0.000 0.444 262 L N -0.315 120.715 121.223 -0.322 0.000 2.446 262 L HA 0.091 4.658 4.340 0.378 0.000 0.219 262 L C 1.337 178.126 176.870 -0.134 0.000 1.116 262 L CA 0.731 55.412 54.840 -0.266 0.000 0.844 262 L CB -0.974 40.885 42.059 -0.333 0.000 0.970 262 L HN 0.405 nan 8.230 nan 0.000 0.457 263 S N 0.903 116.544 115.700 -0.098 0.000 2.498 263 S HA 0.111 4.808 4.470 0.378 0.000 0.281 263 S C -1.188 173.390 174.600 -0.037 0.000 1.265 263 S CA -1.077 57.099 58.200 -0.041 0.000 1.071 263 S CB 1.087 64.284 63.200 -0.006 0.000 0.894 263 S HN -0.010 nan 8.310 nan 0.000 0.491 264 P HA -0.023 nan 4.420 nan 0.000 0.216 264 P C 1.259 178.571 177.300 0.021 0.000 1.153 264 P CA 1.338 64.424 63.100 -0.025 0.000 0.848 264 P CB -0.025 31.673 31.700 -0.004 0.000 0.787 265 A N -0.071 122.788 122.820 0.065 0.000 2.067 265 A HA 0.019 4.567 4.320 0.378 0.000 0.219 265 A C 2.236 179.979 177.584 0.265 0.000 1.158 265 A CA 1.567 53.690 52.037 0.143 0.000 0.661 265 A CB -1.413 17.657 19.000 0.117 0.000 0.801 265 A HN 0.195 nan 8.150 nan 0.000 0.452 266 A N -1.043 121.873 122.820 0.159 0.000 2.121 266 A HA 0.058 4.605 4.320 0.378 0.000 0.218 266 A C 0.786 178.287 177.584 -0.139 0.000 1.154 266 A CA 1.137 53.240 52.037 0.111 0.000 0.679 266 A CB -0.275 18.728 19.000 0.005 0.000 0.795 266 A HN 0.447 nan 8.150 nan 0.000 0.458 267 D N -1.532 118.818 120.400 -0.083 0.000 2.870 267 D HA -0.123 4.744 4.640 0.378 0.000 0.228 267 D C -0.321 175.798 176.300 -0.303 0.000 1.147 267 D CA 0.980 54.879 54.000 -0.169 0.000 0.757 267 D CB -1.929 38.796 40.800 -0.125 0.000 1.091 267 D HN 0.236 nan 8.370 nan 0.000 0.429 268 V N 1.219 120.972 119.914 -0.268 0.000 2.479 268 V HA 0.171 4.518 4.120 0.378 0.000 0.281 268 V C 1.049 176.988 176.094 -0.258 0.000 1.031 268 V CA 0.116 62.249 62.300 -0.279 0.000 1.038 268 V CB 0.954 32.653 31.823 -0.205 0.000 0.981 268 V HN 0.080 nan 8.190 nan 0.000 0.478 269 L N 5.690 126.732 121.223 -0.301 0.000 2.333 269 L HA 0.581 5.148 4.340 0.378 0.000 0.269 269 L C -0.391 176.294 176.870 -0.309 0.000 1.010 269 L CA -0.762 53.913 54.840 -0.274 0.000 0.818 269 L CB 2.107 44.014 42.059 -0.254 0.000 1.306 269 L HN 0.426 nan 8.230 nan 0.000 0.430 270 L N 2.787 123.857 121.223 -0.255 0.000 2.314 270 L HA 0.454 5.021 4.340 0.378 0.000 0.275 270 L C 0.257 176.987 176.870 -0.235 0.000 1.068 270 L CA -0.334 54.369 54.840 -0.228 0.000 0.894 270 L CB 0.984 42.954 42.059 -0.148 0.000 1.275 270 L HN 0.635 nan 8.230 nan 0.000 0.432 271 A N 2.411 125.059 122.820 -0.287 0.000 2.328 271 A HA 0.428 4.975 4.320 0.378 0.000 0.284 271 A C -0.029 177.435 177.584 -0.199 0.000 1.160 271 A CA -0.257 51.597 52.037 -0.305 0.000 0.818 271 A CB 0.180 19.058 19.000 -0.203 0.000 1.087 271 A HN 0.711 nan 8.150 nan 0.000 0.504 272 Y N -0.426 119.853 120.300 -0.035 0.000 2.527 272 Y HA 0.496 5.273 4.550 0.377 0.000 0.247 272 Y C 0.032 175.935 175.900 0.006 0.000 1.138 272 Y CA -0.642 57.429 58.100 -0.049 0.000 1.228 272 Y CB -0.122 38.299 38.460 -0.066 0.000 1.252 272 Y HN 0.564 nan 8.280 nan 0.000 0.531 273 E N 1.739 121.947 120.200 0.013 0.000 2.317 273 E HA 0.554 5.131 4.350 0.378 0.000 0.270 273 E C -1.587 174.992 176.600 -0.036 0.000 0.885 273 E CA -1.047 55.371 56.400 0.031 0.000 0.760 273 E CB 2.932 32.650 29.700 0.029 0.000 1.227 273 E HN 0.225 nan 8.360 nan 0.000 0.434 274 M N 3.104 122.623 119.600 -0.135 0.000 2.183 274 M HA 0.304 5.011 4.480 0.378 0.000 0.277 274 M C -1.269 174.800 176.300 -0.384 0.000 0.995 274 M CA -0.295 54.760 55.300 -0.407 0.000 0.969 274 M CB 1.022 33.343 32.600 -0.465 0.000 1.659 274 M HN 0.475 nan 8.290 nan 0.000 0.462 275 N N 3.412 121.849 118.700 -0.439 0.000 2.721 275 N HA -0.183 4.784 4.740 0.378 0.000 0.249 275 N C 0.636 176.047 175.510 -0.164 0.000 1.072 275 N CA 1.816 54.692 53.050 -0.290 0.000 0.710 275 N CB -1.377 36.936 38.487 -0.292 0.000 0.993 275 N HN 1.231 nan 8.380 nan 0.000 0.547 276 G N -2.484 106.239 108.800 -0.128 0.000 2.179 276 G HA2 -0.330 3.857 3.960 0.378 0.000 0.260 276 G HA3 -0.330 3.857 3.960 0.378 0.000 0.260 276 G C 0.272 175.149 174.900 -0.038 0.000 0.977 276 G CA 1.451 46.513 45.100 -0.063 0.000 0.641 276 G HN 1.178 nan 8.290 nan 0.000 0.533 277 T N -2.033 112.490 114.554 -0.051 0.000 2.907 277 T HA 0.682 5.259 4.350 0.378 0.000 0.290 277 T C 0.126 174.833 174.700 0.012 0.000 1.066 277 T CA 0.011 62.100 62.100 -0.019 0.000 1.012 277 T CB 2.151 70.997 68.868 -0.036 0.000 1.184 277 T HN 0.867 nan 8.240 nan 0.000 0.522 278 E N 0.938 121.167 120.200 0.050 0.000 2.418 278 E HA 0.209 4.786 4.350 0.378 0.000 0.261 278 E C -0.436 176.235 176.600 0.117 0.000 1.070 278 E CA -0.785 55.689 56.400 0.124 0.000 0.931 278 E CB 0.377 30.184 29.700 0.178 0.000 0.954 278 E HN 0.571 nan 8.360 nan 0.000 0.439 279 L N 3.526 124.861 121.223 0.187 0.000 2.601 279 L HA 0.065 4.632 4.340 0.378 0.000 0.277 279 L C -1.887 175.095 176.870 0.188 0.000 1.219 279 L CA -1.353 53.581 54.840 0.156 0.000 0.915 279 L CB 0.094 42.240 42.059 0.146 0.000 1.160 279 L HN 0.529 nan 8.230 nan 0.000 0.494 280 P HA 0.084 nan 4.420 nan 0.000 0.270 280 P C 0.246 177.630 177.300 0.140 0.000 1.223 280 P CA -0.234 62.920 63.100 0.090 0.000 0.785 280 P CB 0.562 32.347 31.700 0.141 0.000 0.923 281 R N 0.934 121.495 120.500 0.101 0.000 2.080 281 R HA -0.169 4.398 4.340 0.378 0.000 0.236 281 R C 1.386 177.867 176.300 0.302 0.000 1.137 281 R CA 1.737 57.978 56.100 0.235 0.000 0.943 281 R CB -0.674 29.691 30.300 0.109 0.000 0.846 281 R HN 0.540 nan 8.270 nan 0.000 0.431 282 D N -0.403 120.042 120.400 0.075 0.000 2.265 282 D HA -0.118 4.749 4.640 0.378 0.000 0.208 282 D C 1.091 177.169 176.300 -0.371 0.000 0.977 282 D CA 1.148 55.117 54.000 -0.052 0.000 0.871 282 D CB -0.035 40.613 40.800 -0.253 0.000 0.925 282 D HN 0.396 nan 8.370 nan 0.000 0.485 283 H N -1.419 117.605 119.070 -0.076 0.000 2.505 283 H HA 0.377 5.162 4.556 0.382 0.000 0.286 283 H C 1.281 176.326 175.328 -0.472 0.000 1.072 283 H CA 0.632 56.507 56.048 -0.289 0.000 1.141 283 H CB 0.948 30.560 29.762 -0.250 0.000 1.550 283 H HN 0.150 nan 8.280 nan 0.000 0.547 284 G N 1.077 109.509 108.800 -0.613 0.000 2.159 284 G HA2 -0.243 3.944 3.960 0.378 0.000 0.170 284 G HA3 -0.243 3.944 3.960 0.378 0.000 0.170 284 G C -0.035 174.628 174.900 -0.395 0.000 1.007 284 G CA -0.474 43.968 45.100 -1.096 0.000 0.672 284 G HN 0.304 nan 8.290 nan 0.000 0.507 285 F N 2.704 122.600 119.950 -0.090 0.000 2.623 285 F HA 0.353 5.105 4.527 0.375 0.000 0.386 285 F C -0.402 175.430 175.800 0.053 0.000 1.068 285 F CA -0.185 57.818 58.000 0.006 0.000 1.265 285 F CB 1.010 40.046 39.000 0.059 0.000 1.026 285 F HN 0.016 nan 8.300 nan 0.000 0.568 286 P HA 0.089 nan 4.420 nan 0.000 0.259 286 P C -0.803 176.158 177.300 -0.566 0.000 1.233 286 P CA 0.531 62.832 63.100 -1.331 0.000 0.827 286 P CB 0.756 31.485 31.700 -1.620 0.000 1.154 287 V N 1.191 120.844 119.914 -0.435 0.000 2.808 287 V HA 0.442 4.789 4.120 0.378 0.000 0.308 287 V C -0.115 175.839 176.094 -0.233 0.000 1.099 287 V CA -0.823 61.337 62.300 -0.234 0.000 0.920 287 V CB 2.829 34.577 31.823 -0.126 0.000 1.014 287 V HN 0.111 nan 8.190 nan 0.000 0.425 288 R N 2.546 122.883 120.500 -0.272 0.000 2.867 288 R HA 0.894 5.461 4.340 0.378 0.000 0.268 288 R C -1.672 174.377 176.300 -0.418 0.000 1.014 288 R CA -0.786 55.092 56.100 -0.370 0.000 0.946 288 R CB 2.064 32.079 30.300 -0.475 0.000 1.208 288 R HN 0.335 nan 8.270 nan 0.000 0.477 289 V N 1.843 121.447 119.914 -0.516 0.000 2.546 289 V HA 0.290 4.637 4.120 0.378 0.000 0.284 289 V C -0.221 175.493 176.094 -0.634 0.000 1.050 289 V CA -0.604 61.319 62.300 -0.628 0.000 0.981 289 V CB 1.407 32.637 31.823 -0.988 0.000 0.990 289 V HN 0.506 nan 8.190 nan 0.000 0.474 290 V N 5.342 124.876 119.914 -0.634 0.000 2.378 290 V HA 0.367 4.714 4.120 0.378 0.000 0.288 290 V C -0.231 175.540 176.094 -0.540 0.000 1.016 290 V CA -0.488 61.373 62.300 -0.731 0.000 0.840 290 V CB 1.871 33.077 31.823 -1.028 0.000 0.994 290 V HN 0.624 nan 8.190 nan 0.000 0.431 291 V N 7.568 127.213 119.914 -0.448 0.000 2.275 291 V HA 0.328 4.675 4.120 0.378 0.000 0.272 291 V C -2.353 173.530 176.094 -0.351 0.000 1.028 291 V CA -1.873 60.224 62.300 -0.339 0.000 0.810 291 V CB 1.204 32.914 31.823 -0.188 0.000 1.043 291 V HN 0.703 nan 8.190 nan 0.000 0.453 292 P HA 0.275 nan 4.420 nan 0.000 0.269 292 P C 1.109 178.202 177.300 -0.345 0.000 1.209 292 P CA 1.017 63.744 63.100 -0.621 0.000 0.776 292 P CB 0.879 31.627 31.700 -1.587 0.000 0.876 293 G N 0.489 109.422 108.800 0.222 0.000 2.184 293 G HA2 -0.198 3.989 3.960 0.378 0.000 0.264 293 G HA3 -0.198 3.989 3.960 0.378 0.000 0.264 293 G C 0.010 175.100 174.900 0.317 0.000 0.975 293 G CA 0.064 45.436 45.100 0.453 0.000 0.642 293 G HN 0.536 nan 8.290 nan 0.000 0.536 294 V N 0.362 120.401 119.914 0.207 0.000 2.769 294 V HA 0.679 5.026 4.120 0.378 0.000 0.312 294 V C 1.086 177.245 176.094 0.109 0.000 1.061 294 V CA -0.432 61.950 62.300 0.136 0.000 0.931 294 V CB 1.919 33.766 31.823 0.040 0.000 1.010 294 V HN 0.538 nan 8.190 nan 0.000 0.433 295 V N 4.013 123.981 119.914 0.090 0.000 2.843 295 V HA 0.080 4.427 4.120 0.378 0.000 0.305 295 V C 1.692 177.753 176.094 -0.055 0.000 1.120 295 V CA 1.547 63.856 62.300 0.015 0.000 1.254 295 V CB 1.276 33.102 31.823 0.004 0.000 0.901 295 V HN 1.118 nan 8.190 nan 0.000 0.503 296 G N 4.517 113.265 108.800 -0.087 0.000 2.450 296 G HA2 -0.237 3.950 3.960 0.378 0.000 0.220 296 G HA3 -0.237 3.950 3.960 0.378 0.000 0.220 296 G C 1.587 176.426 174.900 -0.102 0.000 1.130 296 G CA 1.025 46.077 45.100 -0.080 0.000 0.760 296 G HN 1.340 nan 8.290 nan 0.000 0.557 297 A N 0.645 123.377 122.820 -0.147 0.000 2.032 297 A HA -0.098 4.449 4.320 0.378 0.000 0.221 297 A C 2.375 179.995 177.584 0.060 0.000 1.165 297 A CA 1.576 53.541 52.037 -0.121 0.000 0.645 297 A CB -0.218 18.484 19.000 -0.496 0.000 0.807 297 A HN 0.265 nan 8.150 nan 0.000 0.453 298 R N 0.107 120.615 120.500 0.013 0.000 2.297 298 R HA 0.136 4.703 4.340 0.378 0.000 0.197 298 R C 0.244 176.540 176.300 -0.007 0.000 0.943 298 R CA 0.296 56.442 56.100 0.077 0.000 1.038 298 R CB -0.777 29.571 30.300 0.080 0.000 0.957 298 R HN 0.343 nan 8.270 nan 0.000 0.484 299 S N 1.717 117.339 115.700 -0.130 0.000 4.087 299 S HA 0.156 4.853 4.470 0.378 0.000 0.213 299 S C 0.110 174.528 174.600 -0.302 0.000 1.415 299 S CA -0.311 57.706 58.200 -0.305 0.000 0.893 299 S CB 0.178 63.145 63.200 -0.389 0.000 1.529 299 S HN -0.099 nan 8.310 nan 0.000 0.457 300 V N 4.016 123.787 119.914 -0.238 0.000 2.509 300 V HA 0.002 4.349 4.120 0.378 0.000 0.297 300 V C 0.776 176.706 176.094 -0.273 0.000 1.014 300 V CA 0.396 62.624 62.300 -0.120 0.000 1.127 300 V CB -0.109 31.740 31.823 0.044 0.000 0.925 300 V HN 0.551 nan 8.190 nan 0.000 0.480 301 K N 4.515 124.714 120.400 -0.335 0.000 2.090 301 K HA 0.293 4.840 4.320 0.378 0.000 0.249 301 K C -0.140 176.311 176.600 -0.249 0.000 0.995 301 K CA -0.593 55.318 56.287 -0.628 0.000 0.914 301 K CB 0.704 32.393 32.500 -1.353 0.000 1.057 301 K HN 0.718 nan 8.250 nan 0.000 0.462 302 W N 1.081 122.347 121.300 -0.055 0.000 5.963 302 W HA -0.213 4.666 4.660 0.365 0.000 0.400 302 W C -0.319 176.236 176.519 0.059 0.000 1.530 302 W CA -0.418 56.922 57.345 -0.010 0.000 1.004 302 W CB -2.008 27.462 29.460 0.016 0.000 2.706 302 W HN 0.404 nan 8.180 nan 0.000 1.495 303 L N 1.558 122.873 121.223 0.153 0.000 2.559 303 L HA -0.000 4.567 4.340 0.378 0.000 0.274 303 L C 1.691 178.719 176.870 0.264 0.000 1.205 303 L CA 1.229 56.166 54.840 0.162 0.000 0.907 303 L CB 0.379 42.465 42.059 0.045 0.000 1.153 303 L HN 0.220 nan 8.230 nan 0.000 0.490 304 R N 4.274 124.893 120.500 0.198 0.000 2.191 304 R HA 0.236 4.803 4.340 0.378 0.000 0.196 304 R C 0.278 176.623 176.300 0.075 0.000 0.991 304 R CA -0.014 56.158 56.100 0.121 0.000 1.075 304 R CB 0.413 30.785 30.300 0.120 0.000 1.040 304 R HN 0.703 nan 8.270 nan 0.000 0.526 305 R N 0.496 121.069 120.500 0.121 0.000 2.626 305 R HA 0.376 4.943 4.340 0.378 0.000 0.274 305 R C -1.943 174.459 176.300 0.170 0.000 1.031 305 R CA -0.560 55.609 56.100 0.115 0.000 0.898 305 R CB 2.544 32.900 30.300 0.093 0.000 1.222 305 R HN -0.030 nan 8.270 nan 0.000 0.455 306 V N 2.680 122.685 119.914 0.152 0.000 2.487 306 V HA 0.809 5.156 4.120 0.378 0.000 0.298 306 V C -0.609 175.538 176.094 0.088 0.000 1.028 306 V CA -0.556 61.840 62.300 0.159 0.000 0.860 306 V CB 1.448 33.380 31.823 0.183 0.000 0.991 306 V HN 0.925 nan 8.190 nan 0.000 0.427 307 A N 4.247 127.076 122.820 0.015 0.000 2.498 307 A HA 0.928 5.475 4.320 0.378 0.000 0.298 307 A C -1.159 176.400 177.584 -0.042 0.000 1.075 307 A CA -0.611 51.446 52.037 0.033 0.000 0.714 307 A CB 2.092 21.124 19.000 0.053 0.000 1.299 307 A HN 0.595 nan 8.150 nan 0.000 0.407 308 V N 1.080 120.987 119.914 -0.013 0.000 2.472 308 V HA 0.779 5.126 4.120 0.378 0.000 0.290 308 V C 0.331 176.528 176.094 0.173 0.000 1.037 308 V CA -0.119 62.163 62.300 -0.031 0.000 0.908 308 V CB 1.516 33.123 31.823 -0.360 0.000 0.985 308 V HN 1.046 nan 8.190 nan 0.000 0.454 309 S N 4.837 120.699 115.700 0.271 0.000 2.541 309 S HA 0.578 5.275 4.470 0.378 0.000 0.271 309 S C -2.358 172.383 174.600 0.235 0.000 1.133 309 S CA -1.175 57.184 58.200 0.265 0.000 0.876 309 S CB 2.532 65.790 63.200 0.097 0.000 1.105 309 S HN 0.491 nan 8.310 nan 0.000 0.470 310 P HA 0.159 nan 4.420 nan 0.000 0.233 310 P C -0.476 176.681 177.300 -0.237 0.000 1.167 310 P CA 0.742 63.407 63.100 -0.725 0.000 0.770 310 P CB -0.064 31.117 31.700 -0.865 0.000 0.837 311 D N -0.297 120.042 120.400 -0.102 0.000 2.423 311 D HA 0.217 5.084 4.640 0.378 0.000 0.235 311 D C 0.169 176.229 176.300 -0.399 0.000 1.011 311 D CA -0.721 53.170 54.000 -0.183 0.000 0.963 311 D CB 1.648 42.349 40.800 -0.165 0.000 1.349 311 D HN -0.043 nan 8.370 nan 0.000 0.508 312 E N 0.133 119.892 120.200 -0.735 0.000 2.442 312 E HA 0.052 4.629 4.350 0.378 0.000 0.260 312 E C 0.160 176.590 176.600 -0.284 0.000 1.148 312 E CA 0.160 56.159 56.400 -0.668 0.000 0.976 312 E CB 0.572 30.004 29.700 -0.446 0.000 0.967 312 E HN 0.229 nan 8.360 nan 0.000 0.454 313 S N 1.780 117.365 115.700 -0.191 0.000 2.552 313 S HA 0.011 4.708 4.470 0.378 0.000 0.289 313 S C -1.633 172.913 174.600 -0.090 0.000 1.304 313 S CA -1.170 56.965 58.200 -0.108 0.000 1.063 313 S CB 0.551 63.708 63.200 -0.073 0.000 0.848 313 S HN 0.309 nan 8.310 nan 0.000 0.499 314 P HA 0.107 nan 4.420 nan 0.000 0.249 314 P C 0.306 177.578 177.300 -0.047 0.000 1.229 314 P CA -0.113 62.952 63.100 -0.058 0.000 0.788 314 P CB -0.118 31.555 31.700 -0.045 0.000 1.072 315 S N -0.017 115.667 115.700 -0.026 0.000 2.558 315 S HA -0.106 4.591 4.470 0.378 0.000 0.287 315 S C 1.487 176.051 174.600 -0.060 0.000 1.321 315 S CA 0.070 58.272 58.200 0.004 0.000 1.048 315 S CB 0.014 63.247 63.200 0.054 0.000 0.844 315 S HN 0.284 nan 8.310 nan 0.000 0.512 316 H N 3.859 122.763 119.070 -0.276 0.000 2.353 316 H HA -0.103 4.691 4.556 0.397 0.000 0.298 316 H C 1.437 176.494 175.328 -0.452 0.000 1.103 316 H CA 2.644 58.383 56.048 -0.516 0.000 1.293 316 H CB -0.060 29.096 29.762 -1.010 0.000 1.372 316 H HN 0.766 nan 8.280 nan 0.000 0.501 317 W N -0.031 121.207 121.300 -0.103 0.000 2.800 317 W HA 0.017 4.793 4.660 0.193 0.000 0.249 317 W C 1.858 178.392 176.519 0.024 0.000 1.294 317 W CA 0.692 58.012 57.345 -0.041 0.000 1.402 317 W CB -0.069 29.434 29.460 0.071 0.000 1.126 317 W HN 0.426 nan 8.180 nan 0.000 0.652 318 Q N 0.172 120.032 119.800 0.101 0.000 2.259 318 Q HA -0.067 4.500 4.340 0.378 0.000 0.201 318 Q C 2.192 178.197 176.000 0.007 0.000 0.938 318 Q CA 1.206 57.052 55.803 0.072 0.000 0.872 318 Q CB -0.064 28.683 28.738 0.016 0.000 0.971 318 Q HN -0.019 nan 8.270 nan 0.000 0.494 319 Q N -0.451 119.291 119.800 -0.097 0.000 2.259 319 Q HA 0.179 4.746 4.340 0.378 0.000 0.201 319 Q C 0.379 176.264 176.000 -0.192 0.000 0.938 319 Q CA 0.735 56.475 55.803 -0.105 0.000 0.872 319 Q CB 0.509 29.176 28.738 -0.119 0.000 0.971 319 Q HN 0.351 nan 8.270 nan 0.000 0.494 320 N N 0.787 119.165 118.700 -0.537 0.000 2.365 320 N HA 0.127 5.094 4.740 0.378 0.000 0.257 320 N C -0.953 173.699 175.510 -1.431 0.000 1.287 320 N CA 0.124 52.540 53.050 -1.057 0.000 0.882 320 N CB 1.415 39.410 38.487 -0.821 0.000 1.250 320 N HN 0.097 nan 8.380 nan 0.000 0.507 321 D N -0.859 119.087 120.400 -0.757 0.000 2.643 321 D HA 0.222 5.089 4.640 0.378 0.000 0.283 321 D C -0.816 175.582 176.300 0.162 0.000 1.242 321 D CA -0.301 53.475 54.000 -0.373 0.000 0.863 321 D CB 0.719 41.238 40.800 -0.469 0.000 1.382 321 D HN -0.064 nan 8.370 nan 0.000 0.444 322 Y N -0.486 120.027 120.300 0.355 0.000 3.001 322 Y HA -0.233 4.540 4.550 0.372 0.000 0.199 322 Y C 0.100 176.115 175.900 0.192 0.000 1.320 322 Y CA 0.754 59.015 58.100 0.269 0.000 0.974 322 Y CB -1.438 37.169 38.460 0.245 0.000 1.291 322 Y HN 0.121 nan 8.280 nan 0.000 0.465 323 K N -0.406 120.144 120.400 0.251 0.000 2.480 323 K HA 0.803 5.350 4.320 0.378 0.000 0.258 323 K C 0.422 176.790 176.600 -0.387 0.000 0.990 323 K CA -0.716 55.503 56.287 -0.113 0.000 0.857 323 K CB 2.445 34.778 32.500 -0.278 0.000 1.384 323 K HN 0.208 nan 8.250 nan 0.000 0.446 324 G N 1.051 109.524 108.800 -0.545 0.000 2.356 324 G HA2 0.663 4.850 3.960 0.378 0.000 0.322 324 G HA3 0.663 4.850 3.960 0.378 0.000 0.322 324 G C -1.135 173.244 174.900 -0.869 0.000 1.125 324 G CA -0.288 44.516 45.100 -0.493 0.000 0.885 324 G HN 0.282 nan 8.290 nan 0.000 0.467 325 F N -0.037 119.819 119.950 -0.156 0.000 2.611 325 F HA 0.587 5.338 4.527 0.373 0.000 0.324 325 F C 0.790 176.535 175.800 -0.092 0.000 1.061 325 F CA -0.921 56.987 58.000 -0.155 0.000 0.954 325 F CB 2.057 40.919 39.000 -0.231 0.000 1.301 325 F HN 0.450 nan 8.300 nan 0.000 0.482 326 S N 2.202 117.986 115.700 0.140 0.000 2.563 326 S HA 0.105 4.802 4.470 0.378 0.000 0.284 326 S C -1.451 173.228 174.600 0.132 0.000 1.331 326 S CA -1.013 57.244 58.200 0.095 0.000 1.047 326 S CB 0.592 63.836 63.200 0.073 0.000 0.859 326 S HN 0.408 nan 8.310 nan 0.000 0.514 327 P HA -0.004 nan 4.420 nan 0.000 0.228 327 P C 1.469 178.903 177.300 0.225 0.000 1.151 327 P CA 0.764 64.030 63.100 0.276 0.000 0.770 327 P CB -0.719 31.117 31.700 0.227 0.000 0.786 328 C N -3.003 116.366 119.300 0.115 0.000 2.495 328 C HA 0.179 4.866 4.460 0.378 0.000 0.275 328 C C 1.264 176.281 174.990 0.046 0.000 1.392 328 C CA -0.508 58.546 59.018 0.059 0.000 1.766 328 C CB -1.438 26.320 27.740 0.030 0.000 1.933 328 C HN -0.067 nan 8.230 nan 0.000 0.519 329 V N 3.020 122.958 119.914 0.041 0.000 2.637 329 V HA 0.322 4.669 4.120 0.378 0.000 0.296 329 V C -0.041 175.999 176.094 -0.090 0.000 1.046 329 V CA 1.061 63.323 62.300 -0.063 0.000 1.066 329 V CB 0.748 32.483 31.823 -0.145 0.000 0.968 329 V HN 0.526 nan 8.190 nan 0.000 0.483 330 D N 2.157 122.470 120.400 -0.145 0.000 2.585 330 D HA 0.316 5.183 4.640 0.378 0.000 0.254 330 D C 0.392 176.533 176.300 -0.265 0.000 1.067 330 D CA -0.676 53.221 54.000 -0.170 0.000 1.090 330 D CB 1.185 41.986 40.800 0.001 0.000 1.408 330 D HN 0.373 nan 8.370 nan 0.000 0.554 331 W N 0.250 121.562 121.300 0.019 0.000 2.350 331 W HA -0.131 4.755 4.660 0.378 0.000 0.289 331 W C 1.808 178.316 176.519 -0.019 0.000 1.215 331 W CA 1.220 58.562 57.345 -0.006 0.000 1.236 331 W CB -0.154 29.320 29.460 0.022 0.000 1.130 331 W HN 0.461 nan 8.180 nan 0.000 0.541 332 D N -0.930 119.569 120.400 0.165 0.000 2.363 332 D HA -0.085 4.782 4.640 0.378 0.000 0.220 332 D C 1.497 177.817 176.300 0.032 0.000 0.994 332 D CA 1.702 55.761 54.000 0.097 0.000 0.890 332 D CB -1.098 39.750 40.800 0.081 0.000 0.906 332 D HN 0.289 nan 8.370 nan 0.000 0.530 333 T N -3.271 111.270 114.554 -0.022 0.000 2.975 333 T HA 0.176 4.753 4.350 0.378 0.000 0.261 333 T C 0.739 175.359 174.700 -0.132 0.000 0.984 333 T CA -0.229 61.835 62.100 -0.060 0.000 0.911 333 T CB -0.185 68.648 68.868 -0.058 0.000 1.127 333 T HN 0.005 nan 8.240 nan 0.000 0.514 334 V N 2.843 122.619 119.914 -0.231 0.000 2.673 334 V HA 0.368 4.715 4.120 0.378 0.000 0.303 334 V C -0.773 175.175 176.094 -0.244 0.000 1.046 334 V CA 0.462 62.490 62.300 -0.453 0.000 1.126 334 V CB 0.853 32.252 31.823 -0.707 0.000 0.934 334 V HN 0.591 nan 8.190 nan 0.000 0.487 335 D N 4.843 125.085 120.400 -0.264 0.000 2.478 335 D HA 0.211 5.078 4.640 0.378 0.000 0.240 335 D C -0.030 176.317 176.300 0.077 0.000 1.364 335 D CA -0.379 53.608 54.000 -0.021 0.000 0.987 335 D CB 0.825 41.628 40.800 0.005 0.000 1.328 335 D HN 0.508 nan 8.370 nan 0.000 0.584 336 Y N 2.120 122.477 120.300 0.094 0.000 2.569 336 Y HA -0.007 4.776 4.550 0.389 0.000 0.293 336 Y C 2.120 178.105 175.900 0.141 0.000 1.144 336 Y CA 0.915 59.150 58.100 0.224 0.000 1.321 336 Y CB 0.147 38.685 38.460 0.129 0.000 0.982 336 Y HN 0.315 nan 8.280 nan 0.000 0.558 337 R N -0.911 119.705 120.500 0.193 0.000 2.280 337 R HA -0.069 4.498 4.340 0.378 0.000 0.207 337 R C 1.877 178.226 176.300 0.082 0.000 1.043 337 R CA 1.459 57.624 56.100 0.109 0.000 1.006 337 R CB -0.400 29.943 30.300 0.070 0.000 0.885 337 R HN 0.334 nan 8.270 nan 0.000 0.467 338 T N -2.874 111.742 114.554 0.104 0.000 3.107 338 T HA 0.399 4.976 4.350 0.378 0.000 0.249 338 T C 0.414 175.125 174.700 0.019 0.000 1.096 338 T CA 0.033 62.175 62.100 0.070 0.000 1.012 338 T CB 0.466 69.390 68.868 0.093 0.000 0.977 338 T HN 0.131 nan 8.240 nan 0.000 0.527 339 A N 1.894 124.700 122.820 -0.024 0.000 2.556 339 A HA 0.811 5.358 4.320 0.378 0.000 0.294 339 A C -3.044 174.486 177.584 -0.089 0.000 1.091 339 A CA -1.965 49.982 52.037 -0.149 0.000 0.704 339 A CB 1.378 20.096 19.000 -0.471 0.000 1.300 339 A HN 0.184 nan 8.150 nan 0.000 0.406 340 P HA 0.480 nan 4.420 nan 0.000 0.282 340 P C -0.114 177.178 177.300 -0.013 0.000 1.249 340 P CA -0.032 63.051 63.100 -0.028 0.000 0.806 340 P CB 1.337 33.026 31.700 -0.018 0.000 0.984 341 A N 3.702 126.544 122.820 0.037 0.000 2.540 341 A HA 0.137 4.684 4.320 0.378 0.000 0.239 341 A C 0.683 178.309 177.584 0.070 0.000 1.061 341 A CA -0.228 51.857 52.037 0.080 0.000 0.758 341 A CB -0.797 18.255 19.000 0.087 0.000 0.991 341 A HN 0.518 nan 8.150 nan 0.000 0.502 342 I N 2.556 123.184 120.570 0.097 0.000 2.668 342 I HA -0.034 4.363 4.170 0.378 0.000 0.285 342 I C 1.160 177.327 176.117 0.082 0.000 1.168 342 I CA 0.207 61.557 61.300 0.083 0.000 1.424 342 I CB 0.377 38.442 38.000 0.108 0.000 1.377 342 I HN 0.765 nan 8.210 nan 0.000 0.560 343 Q N 4.758 124.601 119.800 0.072 0.000 2.345 343 Q HA 0.271 4.838 4.340 0.378 0.000 0.176 343 Q C -0.023 176.028 176.000 0.086 0.000 0.723 343 Q CA -0.019 55.829 55.803 0.075 0.000 0.743 343 Q CB -0.020 28.760 28.738 0.071 0.000 1.260 343 Q HN 0.573 nan 8.270 nan 0.000 0.535 344 E N 1.498 121.746 120.200 0.081 0.000 2.392 344 E HA 0.220 4.797 4.350 0.378 0.000 0.264 344 E C -0.406 176.253 176.600 0.098 0.000 1.024 344 E CA 0.005 56.460 56.400 0.092 0.000 0.903 344 E CB 0.678 30.413 29.700 0.059 0.000 0.963 344 E HN 0.146 nan 8.360 nan 0.000 0.432 345 L N 4.185 125.496 121.223 0.146 0.000 2.375 345 L HA 0.437 5.004 4.340 0.378 0.000 0.268 345 L C -1.917 175.006 176.870 0.089 0.000 1.058 345 L CA -2.055 52.887 54.840 0.171 0.000 0.803 345 L CB 0.950 43.229 42.059 0.367 0.000 1.212 345 L HN 0.404 nan 8.230 nan 0.000 0.451 346 P HA 0.077 nan 4.420 nan 0.000 0.279 346 P C -0.572 176.775 177.300 0.078 0.000 1.276 346 P CA -0.371 62.762 63.100 0.055 0.000 0.801 346 P CB 1.210 32.948 31.700 0.064 0.000 1.127 347 V N 0.655 120.595 119.914 0.044 0.000 2.763 347 V HA 0.100 4.447 4.120 0.378 0.000 0.306 347 V C -0.063 176.128 176.094 0.162 0.000 1.059 347 V CA 0.882 63.223 62.300 0.067 0.000 1.138 347 V CB 0.197 32.031 31.823 0.018 0.000 0.940 347 V HN 0.666 nan 8.190 nan 0.000 0.489 348 Q N 4.559 124.505 119.800 0.244 0.000 2.416 348 Q HA 0.761 5.328 4.340 0.378 0.000 0.281 348 Q C -1.114 175.065 176.000 0.299 0.000 1.067 348 Q CA -0.045 55.936 55.803 0.297 0.000 0.809 348 Q CB 2.513 31.500 28.738 0.415 0.000 1.418 348 Q HN 1.190 nan 8.270 nan 0.000 0.411 349 S N 0.618 116.440 115.700 0.203 0.000 2.567 349 S HA 1.006 5.703 4.470 0.378 0.000 0.270 349 S C -1.562 172.980 174.600 -0.096 0.000 1.152 349 S CA -0.299 57.949 58.200 0.080 0.000 0.835 349 S CB 1.097 64.369 63.200 0.119 0.000 1.115 349 S HN 1.267 nan 8.310 nan 0.000 0.459 350 A N 0.829 123.413 122.820 -0.394 0.000 2.594 350 A HA 0.767 5.314 4.320 0.378 0.000 0.295 350 A C -1.280 176.308 177.584 0.006 0.000 1.071 350 A CA -0.771 51.126 52.037 -0.233 0.000 0.685 350 A CB 1.439 20.077 19.000 -0.602 0.000 1.285 350 A HN 1.409 nan 8.150 nan 0.000 0.405 351 V N 1.969 122.141 119.914 0.430 0.000 2.406 351 V HA 0.382 4.729 4.120 0.378 0.000 0.272 351 V C 1.384 177.544 176.094 0.111 0.000 1.043 351 V CA 0.611 63.048 62.300 0.227 0.000 0.915 351 V CB 0.717 32.664 31.823 0.207 0.000 0.988 351 V HN 1.177 nan 8.190 nan 0.000 0.466 352 T N 0.767 115.272 114.554 -0.083 0.000 3.037 352 T HA 0.139 4.716 4.350 0.378 0.000 0.252 352 T C 0.459 175.132 174.700 -0.044 0.000 1.073 352 T CA 0.166 62.240 62.100 -0.043 0.000 1.091 352 T CB 0.276 69.090 68.868 -0.090 0.000 0.935 352 T HN 0.586 nan 8.240 nan 0.000 0.488 353 Q N 1.493 121.241 119.800 -0.086 0.000 2.284 353 Q HA 0.434 5.001 4.340 0.378 0.000 0.269 353 Q C -3.125 172.855 176.000 -0.034 0.000 1.026 353 Q CA -2.351 53.418 55.803 -0.056 0.000 0.831 353 Q CB 2.886 31.574 28.738 -0.084 0.000 1.322 353 Q HN 0.052 nan 8.270 nan 0.000 0.419 354 P HA 0.243 nan 4.420 nan 0.000 0.286 354 P C -0.883 176.424 177.300 0.010 0.000 1.293 354 P CA -0.431 62.668 63.100 -0.002 0.000 0.770 354 P CB 0.853 32.554 31.700 0.000 0.000 1.206 355 R N -0.701 119.809 120.500 0.017 0.000 2.598 355 R HA 0.494 5.061 4.340 0.378 0.000 0.279 355 R C -2.191 174.125 176.300 0.026 0.000 0.984 355 R CA -2.474 53.645 56.100 0.032 0.000 0.999 355 R CB -0.732 29.591 30.300 0.037 0.000 1.114 355 R HN 0.351 nan 8.270 nan 0.000 0.493 356 P HA 0.015 nan 4.420 nan 0.000 0.262 356 P C 0.682 177.997 177.300 0.025 0.000 1.182 356 P CA 1.009 64.125 63.100 0.027 0.000 0.761 356 P CB 0.399 32.128 31.700 0.048 0.000 0.795 357 G N 1.750 110.560 108.800 0.017 0.000 2.199 357 G HA2 -0.213 3.975 3.960 0.378 0.000 0.254 357 G HA3 -0.213 3.975 3.960 0.378 0.000 0.254 357 G C 0.500 175.407 174.900 0.012 0.000 0.982 357 G CA 0.025 45.135 45.100 0.016 0.000 0.632 357 G HN 0.858 nan 8.290 nan 0.000 0.529 358 A N 0.117 122.943 122.820 0.012 0.000 2.466 358 A HA 0.718 5.265 4.320 0.378 0.000 0.238 358 A C 0.781 178.368 177.584 0.005 0.000 1.074 358 A CA 1.176 53.219 52.037 0.009 0.000 0.774 358 A CB 0.525 19.530 19.000 0.009 0.000 1.015 358 A HN 2.102 nan 8.150 nan 0.000 0.498 359 A N 1.886 124.708 122.820 0.005 0.000 2.267 359 A HA 0.557 5.104 4.320 0.378 0.000 0.315 359 A C 0.053 177.638 177.584 0.002 0.000 1.297 359 A CA -0.164 51.874 52.037 0.002 0.000 0.865 359 A CB 0.044 19.046 19.000 0.003 0.000 1.165 359 A HN 2.036 nan 8.150 nan 0.000 0.513 360 V N 0.858 120.772 119.914 -0.000 0.000 2.617 360 V HA 0.720 5.067 4.120 0.378 0.000 0.298 360 V C -2.582 173.511 176.094 -0.001 0.000 1.048 360 V CA -2.467 59.833 62.300 -0.001 0.000 0.964 360 V CB 1.115 32.937 31.823 -0.002 0.000 1.004 360 V HN 0.652 nan 8.190 nan 0.000 0.466 361 P HA 0.307 nan 4.420 nan 0.000 0.272 361 P C -2.670 174.629 177.300 -0.002 0.000 1.223 361 P CA -1.246 61.853 63.100 -0.001 0.000 0.784 361 P CB -0.259 31.441 31.700 -0.001 0.000 0.923 362 P HA 0.241 nan 4.420 nan 0.000 0.274 362 P C 0.682 177.980 177.300 -0.003 0.000 1.246 362 P CA 0.542 63.640 63.100 -0.004 0.000 0.795 362 P CB 0.391 32.089 31.700 -0.004 0.000 1.006 363 G N 0.838 109.636 108.800 -0.004 0.000 2.731 363 G HA2 -0.109 4.078 3.960 0.378 0.000 0.218 363 G HA3 -0.109 4.078 3.960 0.378 0.000 0.218 363 G C -0.953 173.946 174.900 -0.002 0.000 1.349 363 G CA -0.419 44.679 45.100 -0.003 0.000 1.225 363 G HN 0.560 nan 8.290 nan 0.000 0.526 364 E N -0.082 120.117 120.200 -0.001 0.000 2.207 364 E HA 0.650 5.227 4.350 0.378 0.000 0.270 364 E C -1.317 175.284 176.600 0.002 0.000 0.927 364 E CA -0.770 55.630 56.400 0.001 0.000 0.799 364 E CB 2.627 32.328 29.700 0.002 0.000 1.172 364 E HN 0.545 nan 8.360 nan 0.000 0.404 365 L N 1.078 122.303 121.223 0.004 0.000 2.409 365 L HA 0.366 4.933 4.340 0.378 0.000 0.272 365 L C -1.061 175.818 176.870 0.014 0.000 0.980 365 L CA -0.143 54.700 54.840 0.006 0.000 0.826 365 L CB 2.211 44.273 42.059 0.005 0.000 1.268 365 L HN 0.353 nan 8.230 nan 0.000 0.407 366 T N 4.568 119.128 114.554 0.011 0.000 2.743 366 T HA 0.553 5.130 4.350 0.378 0.000 0.292 366 T C -0.364 174.345 174.700 0.016 0.000 0.972 366 T CA -0.286 61.824 62.100 0.017 0.000 0.967 366 T CB 0.945 69.814 68.868 0.002 0.000 0.926 366 T HN 0.371 nan 8.240 nan 0.000 0.459 367 V N 5.122 125.071 119.914 0.058 0.000 2.481 367 V HA 0.523 4.870 4.120 0.378 0.000 0.286 367 V C 0.176 176.272 176.094 0.003 0.000 1.042 367 V CA -0.623 61.724 62.300 0.079 0.000 0.928 367 V CB 1.292 33.235 31.823 0.201 0.000 0.986 367 V HN 0.754 nan 8.190 nan 0.000 0.462 368 K N 2.251 122.490 120.400 -0.268 0.000 2.482 368 K HA 0.876 5.423 4.320 0.378 0.000 0.257 368 K C -0.116 175.764 176.600 -1.202 0.000 0.969 368 K CA -0.654 55.200 56.287 -0.722 0.000 0.842 368 K CB 2.781 35.029 32.500 -0.419 0.000 1.359 368 K HN 0.918 nan 8.250 nan 0.000 0.441 369 G N 0.338 108.008 108.800 -1.883 0.000 2.428 369 G HA2 0.406 4.593 3.960 0.378 0.000 0.305 369 G HA3 0.406 4.593 3.960 0.378 0.000 0.305 369 G C -2.173 172.017 174.900 -1.185 0.000 1.260 369 G CA -0.696 43.572 45.100 -1.385 0.000 0.853 369 G HN 0.550 nan 8.290 nan 0.000 0.480 370 Y N -1.657 118.383 120.300 -0.433 0.000 2.602 370 Y HA 0.917 5.694 4.550 0.378 0.000 0.342 370 Y C -0.084 176.038 175.900 0.369 0.000 1.029 370 Y CA -1.344 56.645 58.100 -0.185 0.000 1.080 370 Y CB 1.773 40.033 38.460 -0.334 0.000 1.284 370 Y HN 1.286 nan 8.280 nan 0.000 0.485 371 A N 1.106 124.301 122.820 0.625 0.000 2.572 371 A HA 0.755 5.302 4.320 0.378 0.000 0.295 371 A C -2.243 175.745 177.584 0.673 0.000 1.072 371 A CA -0.582 51.790 52.037 0.559 0.000 0.691 371 A CB 1.307 20.519 19.000 0.353 0.000 1.291 371 A HN 1.082 nan 8.150 nan 0.000 0.404 372 W N 0.482 121.983 121.300 0.335 0.000 3.161 372 W HA 0.612 5.501 4.660 0.381 0.000 0.314 372 W C -1.096 175.531 176.519 0.179 0.000 1.245 372 W CA 0.239 57.749 57.345 0.276 0.000 1.191 372 W CB 1.404 31.052 29.460 0.313 0.000 1.392 372 W HN 1.071 nan 8.180 nan 0.000 0.568 373 S N 1.484 116.767 115.700 -0.696 0.000 2.564 373 S HA 0.741 5.438 4.470 0.378 0.000 0.274 373 S C -0.132 173.578 174.600 -1.484 0.000 1.124 373 S CA -0.069 57.671 58.200 -0.768 0.000 0.869 373 S CB 1.082 64.067 63.200 -0.360 0.000 1.105 373 S HN 1.009 nan 8.310 nan 0.000 0.472 374 G N 0.443 108.683 108.800 -0.935 0.000 2.653 374 G HA2 0.456 4.643 3.960 0.378 0.000 0.265 374 G HA3 0.456 4.643 3.960 0.378 0.000 0.265 374 G C 1.048 175.793 174.900 -0.257 0.000 1.237 374 G CA 0.140 44.887 45.100 -0.589 0.000 0.946 374 G HN 1.865 nan 8.290 nan 0.000 0.522 375 G N -1.838 106.965 108.800 0.004 0.000 2.203 375 G HA2 0.190 4.377 3.960 0.378 0.000 0.263 375 G HA3 0.190 4.377 3.960 0.378 0.000 0.263 375 G C 1.474 176.413 174.900 0.066 0.000 1.012 375 G CA 1.166 46.329 45.100 0.105 0.000 0.749 375 G HN 2.543 nan 8.290 nan 0.000 0.512 376 G N -1.493 107.317 108.800 0.017 0.000 2.155 376 G HA2 -0.317 3.870 3.960 0.378 0.000 0.257 376 G HA3 -0.317 3.870 3.960 0.378 0.000 0.257 376 G C 0.428 175.112 174.900 -0.360 0.000 0.983 376 G CA 0.879 45.712 45.100 -0.444 0.000 0.676 376 G HN 1.052 nan 8.290 nan 0.000 0.528 377 R N 1.195 121.533 120.500 -0.271 0.000 2.296 377 R HA 0.380 4.947 4.340 0.378 0.000 0.323 377 R C 1.003 177.155 176.300 -0.247 0.000 1.067 377 R CA 0.142 56.099 56.100 -0.238 0.000 0.946 377 R CB 0.455 30.633 30.300 -0.203 0.000 0.991 377 R HN 0.788 nan 8.270 nan 0.000 0.448 378 E N 1.498 121.576 120.200 -0.202 0.000 2.392 378 E HA 0.126 4.703 4.350 0.378 0.000 0.259 378 E C -0.668 175.850 176.600 -0.137 0.000 1.108 378 E CA -0.747 55.563 56.400 -0.150 0.000 0.916 378 E CB 0.772 30.401 29.700 -0.118 0.000 0.989 378 E HN 0.112 nan 8.360 nan 0.000 0.432 379 V N 3.158 123.030 119.914 -0.071 0.000 2.408 379 V HA 0.008 4.355 4.120 0.378 0.000 0.267 379 V C 1.057 177.102 176.094 -0.082 0.000 1.047 379 V CA -0.058 62.207 62.300 -0.059 0.000 0.937 379 V CB 0.875 32.721 31.823 0.037 0.000 0.999 379 V HN 0.739 nan 8.190 nan 0.000 0.472 380 V N 2.627 122.454 119.914 -0.144 0.000 3.471 380 V HA 0.426 4.773 4.120 0.378 0.000 0.258 380 V C 0.740 176.763 176.094 -0.118 0.000 1.192 380 V CA 0.501 62.710 62.300 -0.151 0.000 1.116 380 V CB -0.241 31.431 31.823 -0.252 0.000 0.792 380 V HN 0.788 nan 8.190 nan 0.000 0.459 381 R N -0.830 119.595 120.500 -0.125 0.000 2.634 381 R HA 0.664 5.231 4.340 0.378 0.000 0.263 381 R C -2.333 173.860 176.300 -0.178 0.000 1.060 381 R CA -0.430 55.593 56.100 -0.129 0.000 0.898 381 R CB 2.669 32.897 30.300 -0.121 0.000 1.253 381 R HN 0.083 nan 8.270 nan 0.000 0.461 382 V N 2.997 122.769 119.914 -0.236 0.000 2.531 382 V HA 0.362 4.709 4.120 0.378 0.000 0.301 382 V C -1.002 174.859 176.094 -0.389 0.000 1.034 382 V CA -0.860 61.202 62.300 -0.397 0.000 0.865 382 V CB 1.947 33.369 31.823 -0.668 0.000 0.995 382 V HN 0.675 nan 8.190 nan 0.000 0.424 383 D N 3.190 123.358 120.400 -0.387 0.000 2.168 383 D HA 0.619 5.486 4.640 0.378 0.000 0.246 383 D C -0.648 175.579 176.300 -0.122 0.000 1.050 383 D CA -0.082 53.765 54.000 -0.255 0.000 0.857 383 D CB 2.482 42.982 40.800 -0.501 0.000 1.169 383 D HN 0.258 nan 8.370 nan 0.000 0.453 384 V N 1.280 121.216 119.914 0.037 0.000 2.638 384 V HA 0.444 4.791 4.120 0.378 0.000 0.306 384 V C -0.065 176.028 176.094 -0.002 0.000 1.052 384 V CA -0.649 61.644 62.300 -0.012 0.000 0.885 384 V CB 1.993 33.730 31.823 -0.142 0.000 0.999 384 V HN 0.507 nan 8.190 nan 0.000 0.424 385 S N 3.687 119.237 115.700 -0.249 0.000 2.532 385 S HA 0.705 5.402 4.470 0.378 0.000 0.301 385 S C 0.218 174.628 174.600 -0.316 0.000 1.083 385 S CA -0.635 57.237 58.200 -0.546 0.000 1.025 385 S CB 1.545 63.966 63.200 -1.297 0.000 1.056 385 S HN 0.620 nan 8.310 nan 0.000 0.494 386 L N 2.231 123.298 121.223 -0.260 0.000 2.766 386 L HA 0.336 4.903 4.340 0.378 0.000 0.242 386 L C 0.170 176.942 176.870 -0.163 0.000 1.136 386 L CA 0.042 54.785 54.840 -0.162 0.000 0.933 386 L CB 0.072 42.066 42.059 -0.108 0.000 1.241 386 L HN 0.671 nan 8.230 nan 0.000 0.522 387 D N -0.821 119.441 120.400 -0.230 0.000 2.788 387 D HA 0.224 5.091 4.640 0.378 0.000 0.289 387 D C 1.141 177.331 176.300 -0.183 0.000 1.340 387 D CA -0.013 53.879 54.000 -0.179 0.000 0.831 387 D CB 0.448 41.150 40.800 -0.164 0.000 1.103 387 D HN 0.097 nan 8.370 nan 0.000 0.476 388 G N -0.378 108.310 108.800 -0.187 0.000 2.143 388 G HA2 -0.028 4.159 3.960 0.378 0.000 0.248 388 G HA3 -0.028 4.159 3.960 0.378 0.000 0.248 388 G C 1.088 175.918 174.900 -0.118 0.000 0.991 388 G CA 0.211 45.246 45.100 -0.107 0.000 0.689 388 G HN 1.483 nan 8.290 nan 0.000 0.522 389 G N -1.299 107.236 108.800 -0.440 0.000 2.134 389 G HA2 -0.202 3.985 3.960 0.378 0.000 0.209 389 G HA3 -0.202 3.985 3.960 0.378 0.000 0.209 389 G C 0.789 175.470 174.900 -0.365 0.000 0.993 389 G CA 1.112 45.849 45.100 -0.603 0.000 0.669 389 G HN 1.017 nan 8.290 nan 0.000 0.519 390 R N 0.168 120.438 120.500 -0.384 0.000 2.075 390 R HA 0.235 4.802 4.340 0.378 0.000 0.220 390 R C 1.419 177.577 176.300 -0.236 0.000 1.118 390 R CA 1.856 57.852 56.100 -0.173 0.000 0.986 390 R CB 0.088 30.323 30.300 -0.108 0.000 0.884 390 R HN 0.623 nan 8.270 nan 0.000 0.439 391 T N -2.630 111.653 114.554 -0.451 0.000 2.907 391 T HA 0.533 5.110 4.350 0.378 0.000 0.292 391 T C -1.153 173.179 174.700 -0.613 0.000 1.043 391 T CA -0.870 61.033 62.100 -0.328 0.000 1.003 391 T CB 1.582 70.361 68.868 -0.149 0.000 1.084 391 T HN 0.191 nan 8.240 nan 0.000 0.483 392 W N 0.261 121.505 121.300 -0.095 0.000 2.962 392 W HA 0.730 5.616 4.660 0.378 0.000 0.341 392 W C -0.275 176.181 176.519 -0.105 0.000 1.155 392 W CA -0.933 56.335 57.345 -0.128 0.000 1.165 392 W CB 2.129 31.491 29.460 -0.162 0.000 1.435 392 W HN 0.633 nan 8.180 nan 0.000 0.546 393 K N 0.667 121.147 120.400 0.134 0.000 2.435 393 K HA 0.671 5.218 4.320 0.378 0.000 0.251 393 K C -1.330 175.280 176.600 0.016 0.000 0.954 393 K CA -1.099 55.218 56.287 0.049 0.000 0.820 393 K CB 2.616 35.123 32.500 0.011 0.000 1.292 393 K HN 0.165 nan 8.250 nan 0.000 0.436 394 V N 2.135 122.042 119.914 -0.011 0.000 2.432 394 V HA 0.328 4.675 4.120 0.378 0.000 0.275 394 V C 0.217 176.282 176.094 -0.048 0.000 1.043 394 V CA -0.662 61.608 62.300 -0.051 0.000 0.925 394 V CB 1.026 32.823 31.823 -0.042 0.000 0.985 394 V HN 0.903 nan 8.190 nan 0.000 0.466 395 A N 5.315 128.076 122.820 -0.097 0.000 2.332 395 A HA 0.556 5.103 4.320 0.378 0.000 0.258 395 A C 0.396 177.996 177.584 0.026 0.000 1.087 395 A CA -0.467 51.553 52.037 -0.029 0.000 0.802 395 A CB 0.278 19.204 19.000 -0.122 0.000 1.042 395 A HN 0.863 nan 8.150 nan 0.000 0.489 396 R N 1.337 121.893 120.500 0.093 0.000 2.265 396 R HA 0.440 5.007 4.340 0.378 0.000 0.314 396 R C -1.205 175.170 176.300 0.125 0.000 1.053 396 R CA -0.249 55.899 56.100 0.080 0.000 0.931 396 R CB 0.085 30.425 30.300 0.068 0.000 1.024 396 R HN 0.669 nan 8.270 nan 0.000 0.457 397 L N 5.803 127.077 121.223 0.086 0.000 2.276 397 L HA 0.323 4.890 4.340 0.378 0.000 0.286 397 L C 0.086 176.994 176.870 0.063 0.000 1.061 397 L CA -0.651 54.251 54.840 0.104 0.000 0.807 397 L CB 1.372 43.472 42.059 0.068 0.000 1.177 397 L HN 0.510 nan 8.230 nan 0.000 0.429 398 M N 2.024 121.661 119.600 0.062 0.000 2.471 398 M HA 0.650 5.357 4.480 0.378 0.000 0.309 398 M C 0.644 176.928 176.300 -0.026 0.000 1.186 398 M CA -0.321 54.984 55.300 0.008 0.000 1.008 398 M CB 1.162 33.759 32.600 -0.005 0.000 1.551 398 M HN 0.751 nan 8.290 nan 0.000 0.477 399 G N 1.627 110.374 108.800 -0.088 0.000 2.710 399 G HA2 -0.090 4.097 3.960 0.378 0.000 0.668 399 G HA3 -0.090 4.097 3.960 0.378 0.000 0.668 399 G C -1.499 173.322 174.900 -0.133 0.000 1.320 399 G CA -0.936 44.051 45.100 -0.188 0.000 0.860 399 G HN 0.626 nan 8.290 nan 0.000 0.538 400 D N 0.839 121.133 120.400 -0.176 0.000 2.175 400 D HA 0.475 5.342 4.640 0.378 0.000 0.248 400 D C 0.621 176.891 176.300 -0.050 0.000 1.047 400 D CA -0.201 53.740 54.000 -0.099 0.000 0.883 400 D CB 1.276 42.014 40.800 -0.104 0.000 1.180 400 D HN 0.547 nan 8.370 nan 0.000 0.438 401 K N 0.660 121.040 120.400 -0.033 0.000 2.326 401 K HA 0.510 5.057 4.320 0.378 0.000 0.275 401 K C -0.093 176.495 176.600 -0.020 0.000 1.018 401 K CA -0.375 55.898 56.287 -0.023 0.000 0.962 401 K CB 0.958 33.441 32.500 -0.028 0.000 0.953 401 K HN 0.442 nan 8.250 nan 0.000 0.475 402 A N 3.788 126.591 122.820 -0.027 0.000 2.281 402 A HA 0.572 5.119 4.320 0.378 0.000 0.329 402 A C -2.322 175.216 177.584 -0.077 0.000 1.122 402 A CA -1.623 50.388 52.037 -0.043 0.000 0.850 402 A CB 0.142 19.104 19.000 -0.063 0.000 1.207 402 A HN 0.479 nan 8.150 nan 0.000 0.495 403 P HA 0.301 nan 4.420 nan 0.000 0.270 403 P C -2.583 174.636 177.300 -0.135 0.000 1.223 403 P CA -0.818 62.231 63.100 -0.085 0.000 0.785 403 P CB -0.529 31.133 31.700 -0.063 0.000 0.923 404 P HA 0.066 nan 4.420 nan 0.000 0.264 404 P C 0.970 178.171 177.300 -0.164 0.000 1.193 404 P CA 1.109 64.136 63.100 -0.122 0.000 0.763 404 P CB 0.016 31.669 31.700 -0.078 0.000 0.810 405 G N 3.124 111.797 108.800 -0.212 0.000 2.184 405 G HA2 -0.321 3.866 3.960 0.378 0.000 0.264 405 G HA3 -0.321 3.866 3.960 0.378 0.000 0.264 405 G C 0.519 175.107 174.900 -0.519 0.000 0.975 405 G CA -0.041 44.904 45.100 -0.258 0.000 0.642 405 G HN 0.605 nan 8.290 nan 0.000 0.536 406 R N -0.329 119.773 120.500 -0.663 0.000 2.698 406 R HA 0.542 5.109 4.340 0.378 0.000 0.422 406 R C 0.703 176.276 176.300 -1.213 0.000 1.073 406 R CA 0.265 55.590 56.100 -1.292 0.000 1.054 406 R CB 0.928 30.854 30.300 -0.624 0.000 1.373 406 R HN 0.481 nan 8.270 nan 0.000 0.593 407 A N 0.586 122.933 122.820 -0.788 0.000 3.004 407 A HA 0.120 4.667 4.320 0.378 0.000 0.286 407 A C 0.126 177.622 177.584 -0.146 0.000 1.632 407 A CA -0.588 51.240 52.037 -0.349 0.000 1.339 407 A CB -0.644 18.233 19.000 -0.206 0.000 1.136 407 A HN 0.644 nan 8.150 nan 0.000 0.577 408 W N 1.839 123.238 121.300 0.165 0.000 2.770 408 W HA 0.320 5.208 4.660 0.380 0.000 0.256 408 W C 1.161 177.936 176.519 0.428 0.000 1.291 408 W CA 0.285 57.783 57.345 0.255 0.000 1.396 408 W CB 0.348 29.924 29.460 0.193 0.000 1.114 408 W HN 0.634 nan 8.180 nan 0.000 0.637 409 A N 0.841 123.998 122.820 0.562 0.000 2.312 409 A HA 0.496 5.043 4.320 0.378 0.000 0.328 409 A C -0.491 177.515 177.584 0.704 0.000 1.158 409 A CA -0.864 51.468 52.037 0.492 0.000 0.821 409 A CB 0.109 19.390 19.000 0.469 0.000 1.170 409 A HN 0.198 nan 8.150 nan 0.000 0.490 410 W N 0.939 122.499 121.300 0.432 0.000 2.089 410 W HA 0.498 5.386 4.660 0.380 0.000 0.355 410 W C -0.004 176.771 176.519 0.427 0.000 1.305 410 W CA -1.114 56.506 57.345 0.458 0.000 1.281 410 W CB -0.507 29.079 29.460 0.211 0.000 1.183 410 W HN 0.897 nan 8.180 nan 0.000 0.604 411 A N 3.265 126.415 122.820 0.549 0.000 2.258 411 A HA 0.639 5.186 4.320 0.378 0.000 0.316 411 A C -0.681 177.004 177.584 0.169 0.000 1.279 411 A CA -0.910 51.324 52.037 0.329 0.000 0.876 411 A CB 0.094 19.258 19.000 0.273 0.000 1.170 411 A HN 0.683 nan 8.150 nan 0.000 0.520 412 L N 3.884 125.112 121.223 0.009 0.000 2.326 412 L HA 0.498 5.065 4.340 0.378 0.000 0.278 412 L C -0.026 176.855 176.870 0.017 0.000 1.092 412 L CA -0.429 54.311 54.840 -0.168 0.000 0.810 412 L CB 0.727 42.632 42.059 -0.257 0.000 1.153 412 L HN 0.870 nan 8.230 nan 0.000 0.439 413 W N 3.181 124.440 121.300 -0.068 0.000 2.962 413 W HA 0.730 5.617 4.660 0.377 0.000 0.341 413 W C -1.131 175.362 176.519 -0.043 0.000 1.155 413 W CA -0.824 56.495 57.345 -0.043 0.000 1.165 413 W CB 1.599 31.041 29.460 -0.031 0.000 1.435 413 W HN 0.660 nan 8.180 nan 0.000 0.546 414 E N 1.255 121.674 120.200 0.366 0.000 2.392 414 E HA 0.706 5.283 4.350 0.378 0.000 0.279 414 E C -2.544 174.227 176.600 0.284 0.000 0.964 414 E CA -1.049 55.492 56.400 0.235 0.000 0.777 414 E CB 2.726 32.450 29.700 0.039 0.000 1.249 414 E HN 0.390 nan 8.360 nan 0.000 0.449 415 L N 1.031 122.397 121.223 0.238 0.000 2.505 415 L HA 0.492 5.059 4.340 0.378 0.000 0.266 415 L C -1.514 175.414 176.870 0.098 0.000 0.954 415 L CA 0.101 55.033 54.840 0.153 0.000 0.852 415 L CB 2.536 44.688 42.059 0.156 0.000 1.282 415 L HN 0.752 nan 8.230 nan 0.000 0.403 416 T N 3.842 118.431 114.554 0.058 0.000 2.794 416 T HA 0.768 5.345 4.350 0.378 0.000 0.280 416 T C -0.997 173.719 174.700 0.027 0.000 0.987 416 T CA -0.402 61.720 62.100 0.036 0.000 0.993 416 T CB 1.605 70.487 68.868 0.024 0.000 0.939 416 T HN 0.422 nan 8.240 nan 0.000 0.449 417 V N 5.491 125.416 119.914 0.019 0.000 2.888 417 V HA 0.541 4.888 4.120 0.378 0.000 0.309 417 V C -2.382 173.713 176.094 0.002 0.000 1.114 417 V CA -2.325 59.980 62.300 0.009 0.000 0.940 417 V CB 2.881 34.709 31.823 0.009 0.000 1.021 417 V HN 0.688 nan 8.190 nan 0.000 0.426 418 P HA 0.352 nan 4.420 nan 0.000 0.280 418 P C -1.080 176.215 177.300 -0.010 0.000 1.244 418 P CA -0.005 63.092 63.100 -0.005 0.000 0.784 418 P CB 1.460 33.156 31.700 -0.006 0.000 0.913 419 V N -0.152 119.756 119.914 -0.009 0.000 2.735 419 V HA 0.562 4.909 4.120 0.378 0.000 0.310 419 V C -0.352 175.735 176.094 -0.011 0.000 1.061 419 V CA -1.044 61.249 62.300 -0.012 0.000 0.913 419 V CB 2.151 33.968 31.823 -0.011 0.000 1.005 419 V HN 0.381 nan 8.190 nan 0.000 0.428 420 E N 2.586 122.779 120.200 -0.013 0.000 2.216 420 E HA 0.659 5.236 4.350 0.378 0.000 0.279 420 E C 0.192 176.786 176.600 -0.010 0.000 0.997 420 E CA -0.624 55.770 56.400 -0.011 0.000 0.817 420 E CB 1.952 31.644 29.700 -0.013 0.000 1.096 420 E HN 1.141 nan 8.360 nan 0.000 0.393 421 A N 1.913 124.729 122.820 -0.008 0.000 2.540 421 A HA 0.346 4.893 4.320 0.378 0.000 0.239 421 A C 1.269 178.849 177.584 -0.007 0.000 1.061 421 A CA 0.797 52.831 52.037 -0.006 0.000 0.758 421 A CB -0.490 18.507 19.000 -0.005 0.000 0.991 421 A HN 0.891 nan 8.150 nan 0.000 0.502 422 G N 1.731 110.527 108.800 -0.006 0.000 2.155 422 G HA2 -0.181 4.006 3.960 0.378 0.000 0.257 422 G HA3 -0.181 4.006 3.960 0.378 0.000 0.257 422 G C 0.483 175.378 174.900 -0.008 0.000 0.983 422 G CA 1.289 46.386 45.100 -0.006 0.000 0.676 422 G HN 2.094 nan 8.290 nan 0.000 0.528 423 T N -1.984 112.564 114.554 -0.010 0.000 2.912 423 T HA 0.710 5.287 4.350 0.378 0.000 0.280 423 T C -0.430 174.261 174.700 -0.014 0.000 0.989 423 T CA -0.730 61.361 62.100 -0.014 0.000 0.995 423 T CB 2.472 71.329 68.868 -0.018 0.000 1.077 423 T HN 0.115 nan 8.240 nan 0.000 0.531 424 E N 1.161 121.350 120.200 -0.017 0.000 2.179 424 E HA 0.507 5.084 4.350 0.378 0.000 0.275 424 E C -0.702 175.882 176.600 -0.026 0.000 0.945 424 E CA -0.598 55.791 56.400 -0.018 0.000 0.792 424 E CB 1.993 31.684 29.700 -0.015 0.000 1.125 424 E HN 0.578 nan 8.360 nan 0.000 0.397 425 L N 1.322 122.529 121.223 -0.028 0.000 2.346 425 L HA 0.423 4.990 4.340 0.378 0.000 0.274 425 L C 0.238 177.083 176.870 -0.042 0.000 1.007 425 L CA -0.676 54.140 54.840 -0.040 0.000 0.818 425 L CB 1.766 43.803 42.059 -0.037 0.000 1.284 425 L HN 0.459 nan 8.230 nan 0.000 0.424 426 E N 3.754 123.919 120.200 -0.058 0.000 2.255 426 E HA 0.397 4.974 4.350 0.378 0.000 0.245 426 E C -1.075 175.474 176.600 -0.085 0.000 0.909 426 E CA -0.500 55.867 56.400 -0.056 0.000 0.747 426 E CB 1.023 30.697 29.700 -0.043 0.000 1.215 426 E HN 0.494 nan 8.360 nan 0.000 0.424 427 I N 4.239 124.765 120.570 -0.073 0.000 2.416 427 I HA 0.229 4.626 4.170 0.378 0.000 0.288 427 I C -0.439 175.633 176.117 -0.075 0.000 1.051 427 I CA -0.597 60.658 61.300 -0.076 0.000 1.375 427 I CB 1.232 39.211 38.000 -0.035 0.000 1.407 427 I HN 0.238 nan 8.210 nan 0.000 0.516 428 V N 5.616 125.475 119.914 -0.092 0.000 2.760 428 V HA 0.435 4.782 4.120 0.378 0.000 0.309 428 V C -0.317 175.782 176.094 0.008 0.000 1.077 428 V CA -0.704 61.578 62.300 -0.029 0.000 0.910 428 V CB 1.903 33.683 31.823 -0.072 0.000 1.008 428 V HN 0.989 nan 8.190 nan 0.000 0.424 429 C N 3.253 122.585 119.300 0.054 0.000 2.707 429 C HA 1.028 5.715 4.460 0.378 0.000 0.313 429 C C -0.753 174.171 174.990 -0.110 0.000 1.209 429 C CA -0.896 58.085 59.018 -0.062 0.000 1.635 429 C CB 1.334 29.010 27.740 -0.106 0.000 2.206 429 C HN 1.102 nan 8.230 nan 0.000 0.485 430 K N 2.017 122.245 120.400 -0.286 0.000 2.546 430 K HA 0.831 5.378 4.320 0.378 0.000 0.264 430 K C -1.184 175.246 176.600 -0.285 0.000 0.937 430 K CA -0.365 55.747 56.287 -0.292 0.000 0.833 430 K CB 1.862 33.998 32.500 -0.608 0.000 1.378 430 K HN 1.233 nan 8.250 nan 0.000 0.432 431 A N 1.743 124.477 122.820 -0.143 0.000 2.354 431 A HA 0.769 5.316 4.320 0.378 0.000 0.321 431 A C -1.088 176.437 177.584 -0.098 0.000 1.125 431 A CA -0.847 51.113 52.037 -0.128 0.000 0.799 431 A CB 1.781 20.757 19.000 -0.039 0.000 1.293 431 A HN 0.404 nan 8.150 nan 0.000 0.452 432 V N 2.403 122.245 119.914 -0.119 0.000 2.588 432 V HA 0.438 4.785 4.120 0.378 0.000 0.304 432 V C -0.809 175.183 176.094 -0.170 0.000 1.042 432 V CA -0.648 61.578 62.300 -0.124 0.000 0.877 432 V CB 1.650 33.396 31.823 -0.128 0.000 0.996 432 V HN 1.109 nan 8.190 nan 0.000 0.425 433 D N 2.640 122.932 120.400 -0.180 0.000 2.549 433 D HA 0.258 5.125 4.640 0.378 0.000 0.270 433 D C 1.303 177.408 176.300 -0.326 0.000 1.181 433 D CA 0.030 53.903 54.000 -0.212 0.000 1.070 433 D CB 1.147 41.847 40.800 -0.167 0.000 1.154 433 D HN 0.416 nan 8.370 nan 0.000 0.602 434 S N -1.177 114.360 115.700 -0.272 0.000 2.474 434 S HA -0.140 4.557 4.470 0.378 0.000 0.235 434 S C 1.433 175.894 174.600 -0.233 0.000 0.997 434 S CA 0.875 58.903 58.200 -0.288 0.000 0.949 434 S CB -0.879 62.203 63.200 -0.196 0.000 0.766 434 S HN 0.550 nan 8.310 nan 0.000 0.517 435 S N -0.760 114.848 115.700 -0.154 0.000 2.597 435 S HA 0.253 4.950 4.470 0.378 0.000 0.224 435 S C 0.084 174.730 174.600 0.075 0.000 0.955 435 S CA -0.640 57.545 58.200 -0.026 0.000 0.933 435 S CB -1.053 62.133 63.200 -0.022 0.000 0.788 435 S HN 0.443 nan 8.310 nan 0.000 0.488 436 Y N 0.853 121.125 120.300 -0.047 0.000 3.825 436 Y HA -0.225 4.552 4.550 0.379 0.000 0.221 436 Y C 0.344 176.221 175.900 -0.039 0.000 1.195 436 Y CA 0.234 58.307 58.100 -0.046 0.000 1.699 436 Y CB -2.608 35.826 38.460 -0.043 0.000 1.531 436 Y HN 0.430 nan 8.280 nan 0.000 0.640 437 N N 0.558 119.275 118.700 0.028 0.000 2.525 437 N HA 0.515 5.482 4.740 0.378 0.000 0.271 437 N C 0.112 175.631 175.510 0.016 0.000 1.194 437 N CA 0.530 53.594 53.050 0.023 0.000 0.964 437 N CB 1.542 40.029 38.487 0.001 0.000 1.126 437 N HN 0.170 nan 8.380 nan 0.000 0.452 438 V N -0.561 119.375 119.914 0.037 0.000 3.074 438 V HA 0.510 4.857 4.120 0.378 0.000 0.314 438 V C -0.311 175.836 176.094 0.089 0.000 1.117 438 V CA -1.035 61.294 62.300 0.048 0.000 1.014 438 V CB 1.872 33.727 31.823 0.053 0.000 1.057 438 V HN 0.478 nan 8.190 nan 0.000 0.438 439 Q N 2.275 122.166 119.800 0.152 0.000 2.230 439 Q HA 0.515 5.082 4.340 0.378 0.000 0.248 439 Q C -2.478 173.669 176.000 0.245 0.000 0.915 439 Q CA -1.744 54.191 55.803 0.220 0.000 0.900 439 Q CB 1.737 30.674 28.738 0.330 0.000 1.229 439 Q HN 0.689 nan 8.270 nan 0.000 0.439 440 P HA 0.091 nan 4.420 nan 0.000 0.279 440 P C -0.669 176.242 177.300 -0.649 0.000 1.252 440 P CA -0.255 62.761 63.100 -0.139 0.000 0.811 440 P CB 0.947 32.591 31.700 -0.094 0.000 1.035 441 D N -0.379 119.488 120.400 -0.888 0.000 2.117 441 D HA -0.078 4.789 4.640 0.378 0.000 0.197 441 D C 0.918 176.677 176.300 -0.901 0.000 0.987 441 D CA 1.664 54.680 54.000 -1.640 0.000 0.829 441 D CB -0.211 40.010 40.800 -0.965 0.000 0.961 441 D HN 0.498 nan 8.370 nan 0.000 0.460 442 S N -1.463 113.975 115.700 -0.437 0.000 2.632 442 S HA 0.469 5.166 4.470 0.378 0.000 0.289 442 S C 0.643 175.192 174.600 -0.085 0.000 1.115 442 S CA -0.899 57.178 58.200 -0.205 0.000 0.889 442 S CB 2.085 65.200 63.200 -0.142 0.000 1.116 442 S HN -0.140 nan 8.310 nan 0.000 0.486 443 V N 1.440 121.353 119.914 -0.003 0.000 2.446 443 V HA 0.062 4.409 4.120 0.378 0.000 0.244 443 V C 2.963 179.130 176.094 0.121 0.000 1.039 443 V CA 1.829 64.173 62.300 0.074 0.000 1.045 443 V CB -1.475 30.422 31.823 0.122 0.000 0.681 443 V HN 1.024 nan 8.190 nan 0.000 0.459 444 A N 1.062 123.934 122.820 0.088 0.000 1.917 444 A HA -0.164 4.384 4.320 0.378 0.000 0.219 444 A C 0.464 178.119 177.584 0.120 0.000 1.182 444 A CA 2.307 54.401 52.037 0.096 0.000 0.633 444 A CB -1.931 17.074 19.000 0.008 0.000 0.819 444 A HN 0.564 nan 8.150 nan 0.000 0.448 445 P HA -0.022 nan 4.420 nan 0.000 0.230 445 P C 0.993 178.343 177.300 0.083 0.000 1.158 445 P CA 0.853 63.988 63.100 0.058 0.000 0.769 445 P CB -0.136 31.571 31.700 0.012 0.000 0.807 446 I N -7.471 113.160 120.570 0.101 0.000 3.976 446 I HA 0.351 4.748 4.170 0.378 0.000 0.337 446 I C 0.443 176.634 176.117 0.123 0.000 1.359 446 I CA -0.848 60.504 61.300 0.086 0.000 1.098 446 I CB -0.377 37.653 38.000 0.050 0.000 1.027 446 I HN -0.228 nan 8.210 nan 0.000 0.394 447 W N 4.512 125.821 121.300 0.015 0.000 2.170 447 W HA 0.268 5.159 4.660 0.384 0.000 0.342 447 W C 0.014 176.548 176.519 0.024 0.000 1.294 447 W CA 0.576 57.937 57.345 0.025 0.000 1.246 447 W CB 0.488 29.959 29.460 0.018 0.000 1.156 447 W HN 0.476 nan 8.180 nan 0.000 0.572 448 N N 3.446 121.603 118.700 -0.905 0.000 2.591 448 N HA 0.225 5.192 4.740 0.378 0.000 0.263 448 N C 0.339 174.945 175.510 -1.506 0.000 1.308 448 N CA -0.604 51.944 53.050 -0.837 0.000 0.837 448 N CB 0.941 39.256 38.487 -0.288 0.000 1.548 448 N HN 0.513 nan 8.380 nan 0.000 0.493 449 L N -2.868 117.752 121.223 -1.006 0.000 2.265 449 L HA 0.155 4.722 4.340 0.378 0.000 0.215 449 L C 1.157 177.813 176.870 -0.358 0.000 1.117 449 L CA 0.973 55.332 54.840 -0.801 0.000 0.782 449 L CB -0.217 41.228 42.059 -1.024 0.000 0.914 449 L HN 0.488 nan 8.230 nan 0.000 0.441 450 R N 0.909 121.259 120.500 -0.251 0.000 2.334 450 R HA 0.185 4.752 4.340 0.378 0.000 0.216 450 R C 1.211 177.507 176.300 -0.007 0.000 0.905 450 R CA 0.666 56.784 56.100 0.030 0.000 1.064 450 R CB 0.201 30.581 30.300 0.134 0.000 1.046 450 R HN 0.615 nan 8.270 nan 0.000 0.508 451 G N 1.995 110.673 108.800 -0.204 0.000 2.283 451 G HA2 -0.284 3.903 3.960 0.378 0.000 0.280 451 G HA3 -0.284 3.903 3.960 0.378 0.000 0.280 451 G C 0.466 175.368 174.900 0.002 0.000 1.029 451 G CA 0.730 45.746 45.100 -0.140 0.000 0.840 451 G HN 0.268 nan 8.290 nan 0.000 0.505 452 V N -2.945 116.980 119.914 0.017 0.000 3.295 452 V HA 0.754 5.101 4.120 0.378 0.000 0.308 452 V C 1.678 177.800 176.094 0.047 0.000 1.068 452 V CA -0.434 61.922 62.300 0.092 0.000 1.062 452 V CB 1.253 33.176 31.823 0.166 0.000 1.162 452 V HN 1.080 nan 8.190 nan 0.000 0.456 453 L N -0.013 121.252 121.223 0.070 0.000 3.677 453 L HA -0.147 4.420 4.340 0.378 0.000 0.464 453 L C 0.571 177.474 176.870 0.055 0.000 1.278 453 L CA 0.979 55.854 54.840 0.059 0.000 0.806 453 L CB -1.461 40.619 42.059 0.035 0.000 1.610 453 L HN 0.971 nan 8.230 nan 0.000 0.867 454 S N 0.068 115.809 115.700 0.068 0.000 2.592 454 S HA 0.468 5.165 4.470 0.378 0.000 0.305 454 S C 1.005 175.664 174.600 0.098 0.000 1.118 454 S CA 0.139 58.386 58.200 0.078 0.000 1.075 454 S CB 0.335 63.585 63.200 0.083 0.000 1.107 454 S HN 0.470 nan 8.310 nan 0.000 0.503 455 T N 1.186 115.802 114.554 0.103 0.000 3.170 455 T HA 0.542 5.119 4.350 0.378 0.000 0.288 455 T C 0.602 175.388 174.700 0.143 0.000 0.992 455 T CA 0.029 62.208 62.100 0.132 0.000 0.909 455 T CB 0.241 69.187 68.868 0.131 0.000 1.133 455 T HN 0.571 nan 8.240 nan 0.000 0.530 456 A N 1.231 124.117 122.820 0.110 0.000 2.386 456 A HA 0.488 5.035 4.320 0.378 0.000 0.246 456 A C 0.235 177.954 177.584 0.224 0.000 1.089 456 A CA -0.653 51.422 52.037 0.064 0.000 0.790 456 A CB -0.103 18.889 19.000 -0.014 0.000 1.042 456 A HN 0.528 nan 8.150 nan 0.000 0.497 457 W N 0.627 122.004 121.300 0.128 0.000 2.257 457 W HA 0.108 4.995 4.660 0.378 0.000 0.337 457 W C 0.889 177.527 176.519 0.199 0.000 1.321 457 W CA 0.112 57.551 57.345 0.157 0.000 1.267 457 W CB -0.643 28.924 29.460 0.177 0.000 1.187 457 W HN 0.686 nan 8.180 nan 0.000 0.565 458 H N 3.977 123.238 119.070 0.319 0.000 2.646 458 H HA 0.315 5.099 4.556 0.380 0.000 0.325 458 H C -0.287 175.163 175.328 0.204 0.000 1.075 458 H CA -0.207 55.967 56.048 0.209 0.000 1.421 458 H CB 0.553 30.399 29.762 0.140 0.000 1.461 458 H HN 0.304 nan 8.280 nan 0.000 0.525 459 R N 4.154 124.622 120.500 -0.054 0.000 2.480 459 R HA 0.403 4.970 4.340 0.378 0.000 0.306 459 R C -1.384 174.776 176.300 -0.234 0.000 0.958 459 R CA -0.949 55.100 56.100 -0.084 0.000 0.861 459 R CB 2.444 32.782 30.300 0.063 0.000 1.171 459 R HN 0.259 nan 8.270 nan 0.000 0.445 460 V N 3.873 123.664 119.914 -0.205 0.000 2.443 460 V HA 0.397 4.744 4.120 0.378 0.000 0.293 460 V C -0.163 175.892 176.094 -0.065 0.000 1.021 460 V CA -0.845 61.365 62.300 -0.151 0.000 0.848 460 V CB 1.753 33.477 31.823 -0.165 0.000 0.998 460 V HN 0.649 nan 8.190 nan 0.000 0.424 461 R N 3.306 123.786 120.500 -0.032 0.000 2.265 461 R HA 0.755 5.322 4.340 0.378 0.000 0.319 461 R C -0.558 175.736 176.300 -0.011 0.000 1.006 461 R CA -0.384 55.705 56.100 -0.018 0.000 0.880 461 R CB 1.851 32.148 30.300 -0.005 0.000 1.077 461 R HN 0.661 nan 8.270 nan 0.000 0.454 462 V N -0.904 119.002 119.914 -0.013 0.000 3.130 462 V HA 0.731 5.078 4.120 0.378 0.000 0.310 462 V C -0.386 175.702 176.094 -0.009 0.000 1.158 462 V CA -0.939 61.356 62.300 -0.008 0.000 1.029 462 V CB 2.199 34.018 31.823 -0.007 0.000 1.057 462 V HN 0.819 nan 8.190 nan 0.000 0.436 463 S N 0.927 116.624 115.700 -0.005 0.000 2.578 463 S HA 0.867 5.564 4.470 0.378 0.000 0.301 463 S C -0.591 174.005 174.600 -0.006 0.000 1.091 463 S CA -0.752 57.444 58.200 -0.006 0.000 1.032 463 S CB 1.647 64.845 63.200 -0.003 0.000 1.064 463 S HN 1.288 nan 8.310 nan 0.000 0.508 464 V N 2.745 122.655 119.914 -0.007 0.000 2.394 464 V HA 0.338 4.685 4.120 0.378 0.000 0.282 464 V C 0.436 176.527 176.094 -0.005 0.000 1.031 464 V CA -0.733 61.564 62.300 -0.006 0.000 0.881 464 V CB 0.960 32.778 31.823 -0.009 0.000 0.982 464 V HN 0.943 nan 8.190 nan 0.000 0.451 465 Q N 2.074 121.872 119.800 -0.003 0.000 2.584 465 Q HA 0.110 4.677 4.340 0.378 0.000 0.235 465 Q C -0.388 175.610 176.000 -0.003 0.000 1.079 465 Q CA -0.217 55.585 55.803 -0.002 0.000 0.977 465 Q CB 0.515 29.253 28.738 -0.001 0.000 1.293 465 Q HN 0.654 nan 8.270 nan 0.000 0.553 466 D N 0.000 120.399 120.400 -0.002 0.000 6.856 466 D HA 0.000 4.867 4.640 0.378 0.000 0.175 466 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 466 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 466 D HN 0.000 nan 8.370 nan 0.000 0.683